2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-8-ol

• ChemBase ID: 37474
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(ccc2c(c1)c1c([nH]2)CCN(C1)C)O
• Canonical SMILES: CN1Cc2c(CC1)[nH]c1c2cc(O)cc1
• InChI: InChI=1S/C12H14N2O/c1-14-5-4-12-10(7-14)9-6-8(15)2-3-11(9)13-12/h2-3,6,13,15H,4-5,7H2,1H3
• InChIKey: RSJHRJVOENGKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-8-ol
• IUPAC Traditional name: 2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-8-ol
• Synonyms: 2-Methyl-2,3,4,5-tetrahydro-1H-pyrido-[4,3-b]indol-8-ol

Database IDs

• MDL Number: MFCD12028163
• PubChem SID: 161000781
• PubChem CID: 12359618

CALCULATED PROPERTIES

• Acid pKa: 6.799016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.24792206
• LogD (pH = 7.4): 0.96795624
• Log P: 1.4410274
• Molar Refractivity: 60.9656 cm^3
• Polarizability: 24.249426 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false