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

• ChemBase ID: 35499
• Molecular Formular: C12H13FN2
• Molecular Mass: 204.2434232
• Monoisotopic Mass: 204.10627665
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C
• Canonical SMILES: CN1Cc2c(CC1)[nH]c1c2cc(F)cc1
• InChI: InChI=1S/C12H13FN2/c1-15-5-4-12-10(7-15)9-6-8(13)2-3-11(9)14-12/h2-3,6,14H,4-5,7H2,1H3
• InChIKey: PXCCYWKGOYWGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 8-fluoro-2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 8-Fluoro-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• CAS Number: 64368-85-0
• MDL Number: MFCD02236698
• PubChem SID: 160998806
• PubChem CID: 919384

CALCULATED PROPERTIES

• Acid pKa: 15.986136
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.49458966
• LogD (pH = 7.4): 1.7731545
• Log P: 1.8872947
• Molar Refractivity: 59.2011 cm^3
• Polarizability: 23.266453 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