7-fluoro-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 36037
• Molecular Formular: C12H13FN2
• Molecular Mass: 204.2434232
• Monoisotopic Mass: 204.10627665
• SMILES: N1(Cc2[nH]c3cc(ccc3c2CC1)F)C
• Canonical SMILES: CN1CCc2c(C1)[nH]c1c2ccc(c1)F
• InChI: InChI=1S/C12H13FN2/c1-15-5-4-10-9-3-2-8(13)6-11(9)14-12(10)7-15/h2-3,6,14H,4-5,7H2,1H3
• InChIKey: QODRDDGJXSQNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 7-fluoro-2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 7-Fluoro-2-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

Database IDs

• MDL Number: MFCD12027463
• PubChem SID: 160999344
• PubChem CID: 25219847

CALCULATED PROPERTIES

• Acid pKa: 16.033699
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.92119557
• LogD (pH = 7.4): 2.042128
• Log P: 2.1159961
• Molar Refractivity: 59.0907 cm^3
• Polarizability: 23.268183 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false