5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 130382
• Molecular Formular: C19H20N2
• Molecular Mass: 276.3755
• Monoisotopic Mass: 276.16264865
• SMILES: c12c3c(n(c1CCN(C2)C)Cc1ccccc1)cccc3
• Canonical SMILES: CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1
• InChI: InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
• InChIKey: FQQIIPAOSKSOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: mebhydrolin
• Synonyms: 9-Benzyl-2-methyl-2,3,4,9-tetrahydro-1H-β-carboline; Incidae; Omerie; diazolie; Fabahistie; mebhydrolin napadisylate; mebhydroline 1,5-naphthalenedisulfonate; Mebhydrolin; 5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• CAS Number: 524-81-2
• MDL Number: MFCD00865679
• PubChem SID: 162224661
• PubChem CID: 22530
• ATC CODE: R06AX15
• Chemspider ID: 21129
• KEGG ID: D08161
• Unique Ingredient Identifier: 9SUK9B7XVY
• Wikipedia Title: Mebhydrolin

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7125833
• LogD (pH = 7.4): 3.3451767
• Log P: 3.6927419
• Molar Refractivity: 88.494 cm^3
• Polarizability: 35.118473 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 4.265

Pharmacology Properties

• Admin Routes: oral
• Pregnancy Category: Not established

Product Information

• Purity: 95%