Chemical Properties of Hydrastine (CAS 118-08-1)

InChI

InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3

InChI Key

JZUTXVTYJDCMDU-UHFFFAOYSA-N

Formula

C21H21NO6

SMILES

COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3

Molecular Weight¹

383.39

CAS

118-08-1

Other Names

• 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-
• 6,7-Dimethoxy-3-(6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one
• Phthalide, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-
• [S-(R*,S*)]-6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-isobenzofuranone
• l-«beta»-Hydrastine
• l-«beta»-Hydrastine

• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-4.11		Aq. Sol...
logPoct/wat	2.873		Crippen Calculated Property
McVol	267.550	ml/mol	McGowan Calculated Property
Inp	[2985.00; 2988.00]
Inp	2985.00		NIST
Inp	2988.00		NIST
Tfus	389.65	K	Aq. Sol...

Similar Compounds

Find more compounds similar to Hydrastine.

Sources

• Crippen Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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