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

• ChemBase ID: 104844
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: CN1CCc2cc3c(OCO3)cc2C1O
• Canonical SMILES: CN1CCc2c(C1O)cc1c(c2)OCO1
• InChI: InChI=1S/C11H13NO3/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
• InChIKey: YOJQZPVUNUQTDF-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
• IUPAC Traditional name: hydrastinine
• Synonyms: HYDRASTININE

Database IDs

• CAS Number: 4884-68-8; 6592-85-4
• PubChem SID: 162092182
• PubChem CID: 3638
• Chemspider ID: 3512
• Unique Ingredient Identifier: V1I0L48X6E
• Wikipedia Title: Hydrastinine

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

• Excretion: Renal
• Metabolism: Hepatic

DETAILS

MP Biomedicals - 02157395

Hydrochloride
Crystalline