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

• ChemBase ID: 247849
• Molecular Formular: C13H16Cl2N2
• Molecular Mass: 271.18554
• Monoisotopic Mass: 270.06905388
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCC(C2)NC.Cl
• Canonical SMILES: CNC1Cc2c(CC1)[nH]c1c2cc(Cl)cc1.Cl
• InChI: InChI=1S/C13H15ClN2.ClH/c1-15-9-3-5-13-11(7-9)10-6-8(14)2-4-12(10)16-13;/h2,4,6,9,15-16H,3,5,7H2,1H3;1H
• InChIKey: VFWVFJLNVLSSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303759
• PubChem CID: 71758325

CALCULATED PROPERTIES

• Acid pKa: 16.975712
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.40208346
• LogD (pH = 7.4): 8.6148264E-4
• Log P: 2.8313804
• Molar Refractivity: 67.5646 cm^3
• Polarizability: 27.261526 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.894

Product Information

• Purity: 95%