6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol hydrochloride

• ChemBase ID: 107706
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: Cl.CN1CCc2cc3c(OCO3)cc2C1O
• Canonical SMILES: CN1CCc2c(C1O)cc1c(c2)OCO1.Cl
• InChI: InChI=1S/C11H13NO3.ClH/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13;/h4-5,11,13H,2-3,6H2,1H3;1H
• InChIKey: DLNQCQJCIITVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol hydrochloride
• IUPAC Traditional name: hydrastinine hydrochloride
• Synonyms: hydrastinine hydrochloride; HYDRASTININE HCl

Database IDs

• CAS Number: 5936-29-8; 4884-68-8
• PubChem SID: 162093695
• PubChem CID: 71833

CALCULATED PROPERTIES

• Acid pKa: 12.788273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45401937
• LogD (pH = 7.4): 1.1882874
• Log P: 1.2135407
• Molar Refractivity: 54.7071 cm^3
• Polarizability: 21.502455 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: hydrochloride

DETAILS

MP Biomedicals - 05204669

MP Biomedicals Rare Chemical collection