Chemical Properties of Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1«alpha»,7(2R*,3R*),7a«alpha»]]- (CAS 480-83-1)

InChI

InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3

InChI Key

SFVVQRJOGUKCEG-UHFFFAOYSA-N

Formula

C15H25NO5

SMILES

CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O

Molecular Weight¹

299.36

CAS

480-83-1

Other Names

• Echinatine
• Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1«alpha»,7(2R,3S),7a«alpha»))-

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-1.17		Crippen Calculated Property
logPoct/wat	-0.327		Crippen Calculated Property
McVol	231.220	ml/mol	McGowan Calculated Property
Inp	[2170.00; 2175.00]
Inp	2170.00		NIST
Inp	2175.00		NIST
Inp	2172.00		NIST
Inp	2172.00		NIST

Similar Compounds

Find more compounds similar to Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1«alpha»,7(2R*,3R*),7a«alpha»]]-.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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