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

• ChemBase ID: 124533
• Molecular Formular: C12H14ClFN2
• Molecular Mass: 240.7043632
• Monoisotopic Mass: 240.08295436
• SMILES: c12c([nH]c3c1cccc3F)CCN(C2)C.Cl
• Canonical SMILES: CN1CCc2c(C1)c1cccc(c1[nH]2)F.Cl
• InChI: InChI=1S/C12H13FN2.ClH/c1-15-6-5-11-9(7-15)8-3-2-4-10(13)12(8)14-11;/h2-4,14H,5-7H2,1H3;1H
• InChIKey: PCSSGANVNRLLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• IUPAC Traditional name: 6-fluoro-2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• Synonyms: 6-fluoro-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride

Database IDs

• PubChem SID: 162218886
• PubChem CID: 51052006

CALCULATED PROPERTIES

• Acid pKa: 14.233735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39427263
• LogD (pH = 7.4): 1.7465472
• Log P: 1.8872947
• Molar Refractivity: 59.2011 cm^3
• Polarizability: 23.272976 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCL