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

• ChemBase ID: 247985
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCC(C2)N
• Canonical SMILES: NC1Cc2c(CC1)[nH]c1c2cc(Cl)cc1
• InChI: InChI=1S/C12H13ClN2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1,3,5,8,15H,2,4,6,14H2
• InChIKey: BODQGEOXSNZRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21218718
• PubChem SID: 164303895
• PubChem CID: 9926715

CALCULATED PROPERTIES

• Acid pKa: 16.978102
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.61876506
• LogD (pH = 7.4): -0.044549324
• Log P: 2.3988001
• Molar Refractivity: 62.79 cm^3
• Polarizability: 25.415648 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.748

Product Information

• Purity: 95%