Substance Identifier task started on Sun Mar 26, 2006 at 9:38 PM 

Explored by Substance Identifier in REGISTRY. 

    REGISTRY Answers 
        3 for N-oxide Indicine 

Copyrights: 
 
CAPLUS: Copyright © 2006 American Chemical Society. All Rights Reserved. (The UK patent material in this product/service is UK Crown copyright and is made available with permission. © Crown Copyright.  The French (FR) patent material in this product/service is made available from Institut National de la Propriete Industrielle (INPI).)  
MEDLINE: Produced by the U.S. National Library of Medicine 
REGISTRY: Copyright © 2006 American Chemical Society. All Rights Reserved. (Some records contain information from GenBank(R). See also: Benson D.A., Karsch-Mizrachi I., Lipman D.J., Ostell J., Rapp B.A., Wheeler D.L. Genbank. Nucl. Acids Res. 28(1):15-18 (2000). Property values tagged with IC are from the ZIC/VINITI data file provided by InfoChem.) 
CASREACT: Copyright © 2006 American Chemical Society. All Rights Reserved. (In addition to reactions indexed by CAS, CASREACT contains reactions derived from the following sources: ZIC/VINITI database (1974-1991) provided by InfoChem, INPI data prior to 1986, and Biotransformations database compiled under the direction of Professor Dr. Klaus Kieslich.) 
CHEMLIST, CHEMCATS: Copyright © 2006 American Chemical Society. All Rights Reserved. 

 Registry Number: 	41708-76-3

 Formula: 	C15 H25 N O6

 CA Index Name: 	Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1R,7aS)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methyl ester, (2R,3S)- (9CI)

 Other Names: 	Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, N-oxide, [1R-[1a,7(2R*,3S*),7ab]]-; Indicine N-oxide (7CI); (+)-Indicine N-oxide; NSC 132319

 -- Properties --

	 Calculated
Property	Value	Condition	Note
 Bioconcentration	1.0	pH 1                 	(1)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 2                 	(1)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 3                 	(1)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 4                 	(1)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 5                 	(1)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 6                 	(1)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 7                 	(1)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 8                 	(1)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 9                 	(1)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 10               	(1)
 Factor		Temp: 25 °C	
 Freely Rotatable Bonds	9		(1)
 H Acceptors	7		(1)
 H Donors	3		(1)
 H Donor/Acceptor Sum	10		(1)
 Koc	1.0	pH 1                 	(1)
		Temp: 25 °C	
 Koc	1.0	pH 2                 	(1)
		Temp: 25 °C	
 Koc	1.0	pH 3                 	(1)
		Temp: 25 °C	
 Koc	1.0	pH 4                 	(1)
		Temp: 25 °C	
 Koc	1.23	pH 5                 	(1)
		Temp: 25 °C	
 Koc	1.48	pH 6                 	(1)
		Temp: 25 °C	
 Koc	1.51	pH 7                 	(1)
		Temp: 25 °C	
 Koc	1.51	pH 8                 	(1)
		Temp: 25 °C	
 Koc	1.51	pH 9                 	(1)
		Temp: 25 °C	
 Koc	1.50	pH 10               	(1)
		Temp: 25 °C	
 logD	-5.11	pH 1                 	(1)
		Temp: 25 °C	
 logD	-4.49	pH 2                 	(1)
		Temp: 25 °C	
 logD	-3.57	pH 3                 	(1)
		Temp: 25 °C	
 logD	-2.72	pH 4                 	(1)
		Temp: 25 °C	
 logD	-2.29	pH 5                 	(1)
		Temp: 25 °C	
 logD	-2.21	pH 6                 	(1)
		Temp: 25 °C	
 logD	-2.20	pH 7                 	(1)
		Temp: 25 °C	
 logD	-2.20	pH 8                 	(1)
		Temp: 25 °C	
 logD	-2.20	pH 9                 	(1)
		Temp: 25 °C	
 logD	-2.20	pH 10               	(1)
		Temp: 25 °C	
 logP	-2.202±0.869	Temp: 25 °C	(1)
 Mass Intrinsic Solubility	Very Soluble (210	Temp: 25 °C	(1)
	g/L)		
 Mass Solubility	Very Soluble (1000	pH 1                 	(1)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (1000	pH 2                 	(1)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (1000	pH 3                 	(1)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (694	pH 4                 	(1)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (260	pH 5                 	(1)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (220	pH 6                 	(1)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (210	pH 7                 	(1)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (210	pH 8                 	(1)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (210	pH 9                 	(1)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (210	pH 10               	(1)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (210	Unbuffered	(1)
	g/L)	Water               	
		pH 8.42            	
		Temp: 25 °C	
 Molar Intrinsic	Soluble (0.67 mol/L)	Temp: 25 °C	(1)
 Solubility			
 Molar Solubility	Very Soluble (3.17	pH 1                 	(1)
	mol/L)	Temp: 25 °C	
 Molar Solubility	Very Soluble (3.17	pH 2                 	(1)
	mol/L)	Temp: 25 °C	
 Molar Solubility	Very Soluble (3.17	pH 3                 	(1)
	mol/L)	Temp: 25 °C	
 Molar Solubility	Very Soluble (2.20	pH 4                 	(1)
	mol/L)	Temp: 25 °C	
 Molar Solubility	Soluble (0.82 mol/L)	pH 5                 	(1)
		Temp: 25 °C	
 Molar Solubility	Soluble (0.69 mol/L)	pH 6                 	(1)
		Temp: 25 °C	
 Molar Solubility	Soluble (0.67 mol/L)	pH 7                 	(1)
		Temp: 25 °C	
 Molar Solubility	Soluble (0.67 mol/L)	pH 8                 	(1)
		Temp: 25 °C	
 Molar Solubility	Soluble (0.67 mol/L)	pH 9                 	(1)
		Temp: 25 °C	
 Molar Solubility	Soluble (0.67 mol/L)	pH 10               	(1)
		Temp: 25 °C	
 Molar Solubility	Soluble (0.67 mol/L)	Unbuffered	(1)
		Water               	
		pH 8.42            	
		Temp: 25 °C	
 Molecular Weight	315.36		(1)
 pKa	12.54±0.29	Most Acidic      	(1)
		Temp: 25 °C	
 pKa	4.36±0.60	Most Basic       	(1)
		Temp: 25 °C	
 Polar Surface Area	104 A2		(1)

Notes:
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V8.14 for Solaris (Ó 1994-2006 ACD/Labs)

 -- Resources --

 References: 	~58

 STN Files: 	CAPLUS, ADISINSIGHT, AGRICOLA, ANABSTR, BEILSTEIN, BIOSIS, BIOTECHNO, CA, CAOLD, CASREACT, CIN, DDFU, DRUGU, EMBASE, IFICDB, IFIPAT, IFIUDB, IPA, MEDLINE, NAPRALERT, NIOSHTIC, PHAR, PROMT, RTECS, TOXCENTER, USPATFULL

(Additional Information is available through STN International.  Contact your information specialist, a local CAS representative, or the CAS Help Desk for Assistance)

 Database: 	REGISTRY (Copyright (C) 2006 ACS)