(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanamine

• ChemBase ID: 25206
• Molecular Formular: C13H15ClN2
• Molecular Mass: 234.7246
• Monoisotopic Mass: 234.09237617
• SMILES: c12[nH]c3c(c1CCCC2CN)cc(cc3)Cl
• Canonical SMILES: NCC1CCCc2c1[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C13H15ClN2/c14-9-4-5-12-11(6-9)10-3-1-2-8(7-15)13(10)16-12/h4-6,8,16H,1-3,7,15H2
• InChIKey: UMKZRYDOOBGQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanamine
• IUPAC Traditional name: (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanamine
• Synonyms: (6-Chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-methylamine

Database IDs

• MDL Number: MFCD09971902
• PubChem SID: 160988513
• PubChem CID: 42647307

CALCULATED PROPERTIES

• Acid pKa: 16.877346
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.26034036
• LogD (pH = 7.4): 0.3495001
• Log P: 2.7553694
• Molar Refractivity: 67.422 cm^3
• Polarizability: 27.261286 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false