Chemical Properties of (.+/-.)-Isoboldine (CAS 5164-93-2)

InChI

InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3

InChI Key

LINHZVMHXABQLB-UHFFFAOYSA-N

Formula

C19H21NO4

SMILES

COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CCN1C

Molecular Weight¹

327.37

CAS

5164-93-2

• 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	-4.22		Crippen Calculated Property
logPoct/wat	2.867		Crippen Calculated Property
McVol	242.790	ml/mol	McGowan Calculated Property
Inp	[3135.30; 3135.30]
Inp	3135.30		NIST
Inp	3135.30		NIST

Similar Compounds

Find more compounds similar to (.+/-.)-Isoboldine.

Sources

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

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