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

• ChemBase ID: 103296
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: CC1=NCCc2c1[nH]c1c2ccc(O)c1
• Canonical SMILES: Oc1ccc2c(c1)[nH]c1c2CCN=C1C
• InChI: InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3
• InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3H,4H,9H-pyrido[3,4-b]indol-7-ol
• IUPAC Traditional name: 1-methyl-3H,4H,9H-pyrido[3,4-b]indol-7-ol
• Synonyms: 4,9-Dihydro-1-methyl-3H-pyrido(3,4-b)indol-7-ol monohydrochloride; HARMALOL

Database IDs

• CAS Number: 6028-07-5
• EC Number: 227-898-9
• PubChem SID: 162102918
• PubChem CID: 5353656

CALCULATED PROPERTIES

• Acid pKa: 9.613276
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5683272
• LogD (pH = 7.4): 1.4772949
• Log P: 1.5223172
• Molar Refractivity: 59.6691 cm^3
• Polarizability: 23.432415 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-267°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: UV1047000

DETAILS

MP Biomedicals - 02151226

Hydrochloride
Crystalline
β-carboline alkaloid