6-methoxy-1-methyl-9H-pyrido[3,4-b]indole

• ChemBase ID: 131462
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: Cc1c2c(ccn1)c1cc(ccc1[nH]2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ccnc(c1[nH]2)C
• InChI: InChI=1S/C13H12N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-7,15H,1-2H3
• InChIKey: XYYVPBBISSKKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-methyl-9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 6-methoxyharman
• Synonyms: 6-Methoxyharman; 6-甲氧基哈尔满

Database IDs

• CAS Number: 3589-72-8
• MDL Number: MFCD01544241
• PubChem SID: 162225740
• PubChem CID: 5376026

CALCULATED PROPERTIES

• Acid pKa: 13.848737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0731393
• LogD (pH = 7.4): 1.815204
• Log P: 1.8469121
• Molar Refractivity: 62.37 cm^3
• Polarizability: 26.53297 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UV0168000
• German water hazard class: 3