Chemical Properties of Caulophylline (CAS 486-86-2)

InChI

InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3

InChI Key

CULUKMPMGVXCEI-UHFFFAOYSA-N

Formula

C12H16N2O

SMILES

CN1CC2CC(C1)c1cccc(=O)n1C2

Molecular Weight¹

204.27

CAS

486-86-2

Other Names

• 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R)-
• Cytisine, 12-methyl-
• Caulophyllin
• N-Methylcytisine
• 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R-cis)-
• 12-Methylcytisine
• (1R)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one

• 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	-1.30		Crippen Calculated Property
logPoct/wat	0.897		Crippen Calculated Property
McVol	160.290	ml/mol	McGowan Calculated Property
Inp	[1950.00; 1982.00]
Inp	1955.00		NIST
Inp	1954.00		NIST
Inp	Outlier 1982.00		NIST
Inp	1950.00		NIST
Inp	1952.00		NIST
Inp	1955.00		NIST
Inp	1953.00		NIST
Inp	1950.00		NIST
Inp	1955.00		NIST
Inp	1955.00		NIST
Inp	1955.00		NIST
Inp	1959.00		NIST
Inp	1950.00		NIST
Inp	1950.00		NIST
Inp	1950.00		NIST
Inp	1955.00		NIST
Inp	1955.00		NIST

Similar Compounds

Find more compounds similar to Caulophylline.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.