1-methyl-9H-pyrido[3,4-b]indol-7-ol hydrochloride

• ChemBase ID: 103297
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: Cl.Cc1c2[nH]c3c(ccc(O)c3)c2ccn1
• Canonical SMILES: Oc1ccc2c(c1)[nH]c1c2ccnc1C.Cl
• InChI: InChI=1S/C12H10N2O.ClH/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;/h2-6,14-15H,1H3;1H
• InChIKey: IBINNLDPMFWTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9H-pyrido[3,4-b]indol-7-ol hydrochloride
• IUPAC Traditional name: harmol hydrochloride
• Synonyms: 1-Methyl-9H-pyrido-[3,4-b]indole-7-ol; HARMOL

Database IDs

• CAS Number: 40580-83-4
• EC Number: 254-980-1
• PubChem SID: 162090659
• PubChem CID: 94507

CALCULATED PROPERTIES

• Acid pKa: 9.396425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0196644
• LogD (pH = 7.4): 1.6732314
• Log P: 1.7010181
• Molar Refractivity: 57.8877 cm^3
• Polarizability: 24.609581 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: UV1048000

DETAILS

MP Biomedicals - 02151228

Hydrochloride
Crystalline