6-methyl-2H,7H,8H-1,3,6λ4-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride

• ChemBase ID: 158494
• Molecular Formular: C11H13ClNO2
• Molecular Mass: 226.67942
• Monoisotopic Mass: 226.06348134
• SMILES: C[N]1=Cc2cc3c(cc2CC1)OCO3.Cl
• Canonical SMILES: C[N]1=Cc2c(CC1)cc1c(c2)OCO1.Cl
• InChI: InChI=1S/C11H12NO2.ClH/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12;/h4-6H,2-3,7H2,1H3;1H
• InChIKey: GGGVNNFZUROFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2H,7H,8H-1,3,6λ^4-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride
• IUPAC Traditional name: 6-methyl-2H,7H,8H-1,3,6λ^4-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride
• Synonyms: Hydrastinine hydrochloride; 白毛莨分碱 盐酸盐

Database IDs

• CAS Number: 4884-68-8
• EC Number: 225-497-3
• MDL Number: MFCD00031729
• PubChem SID: 162252630; 24895549
• PubChem CID: 16219474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.44748
• LogD (pH = 7.4): 0.120165646
• Log P: 1.5805
• Molar Refractivity: 64.7839 cm^3
• Polarizability: 20.435656 Å^3
• Polar Surface Area: 37.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H13NO3 · HCl