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

• ChemBase ID: 34211
• Molecular Formular: C11H11FN2
• Molecular Mass: 190.2168432
• Monoisotopic Mass: 190.09062658
• SMILES: c1(ccc2c(c1)c1c([nH]2)CCNC1)F
• Canonical SMILES: Fc1ccc2c(c1)c1CNCCc1[nH]2
• InChI: InChI=1S/C11H11FN2/c12-7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10/h1-2,5,13-14H,3-4,6H2
• InChIKey: MNWNSXZHWSTXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39876-39-6
• MDL Number: MFCD00277692
• PubChem SID: 160997518
• PubChem CID: 2737520

CALCULATED PROPERTIES

• Acid pKa: 15.990697
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.6492337
• LogD (pH = 7.4): -0.46402338
• Log P: 1.5042467
• Molar Refractivity: 53.9064 cm^3
• Polarizability: 21.421751 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.896

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%