6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-2-amine

• ChemBase ID: 797508
• Molecular Formular: C12H13FN2
• Molecular Mass: 204.2434232
• Monoisotopic Mass: 204.10627665
• SMILES: c1c(cc2c(c1)[nH]c1CC(CCc21)N)F
• Canonical SMILES: NC1CCc2c(C1)[nH]c1c2cc(cc1)F
• InChI: InChI=1S/C12H13FN2/c13-7-1-4-11-10(5-7)9-3-2-8(14)6-12(9)15-11/h1,4-5,8,15H,2-3,6,14H2
• InChIKey: UATQZSAVSKJWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-2-amine
• IUPAC Traditional name: 6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-2-amine
• Synonyms: 6-fluoro-2,3,4,9-tetrahydro-1H-Carbazol-2-aMine

Database IDs

• CAS Number: 907211-97-6

CALCULATED PROPERTIES

• Acid pKa: 17.148817
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1580123
• LogD (pH = 7.4): -0.70165765
• Log P: 1.8646632
• Molar Refractivity: 58.158 cm^3
• Polarizability: 23.189526 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%