Chemical Properties of Benzoylecgonine (CAS 519-09-5)

InChI

InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1

InChI Key

GVGYEFKIHJTNQZ-CLRIEMFWSA-N

Formula

C16H19NO4

SMILES

CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2

Molecular Weight¹

289.33

CAS

519-09-5

Other Names

• 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-
• 1«alpha»H,5«alpha»H-Tropane-2«beta»-carboxylic acid, 3«beta»-hydroxy-, benzoate (ester)
• o-Benzoyl-(-)-ecgonine
• Ecgonine benzoate
• Benzoylecogonine
• 3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid-, (1R,2R,3S,5S)-
• O-Benzoylecgonine

• 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	-2.62		Crippen Calculated Property
logPoct/wat	1.779		Crippen Calculated Property
McVol	215.680	ml/mol	McGowan Calculated Property
Inp	[2554.00; 2582.00]
Inp	2582.00		NIST
Inp	2554.00		NIST
Inp	2570.00		NIST
Inp	2554.00		NIST

Similar Compounds

Find more compounds similar to Benzoylecgonine.

Sources

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

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