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

• ChemBase ID: 247766
• Molecular Formular: C14H17ClN2
• Molecular Mass: 248.75118
• Monoisotopic Mass: 248.10802623
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCC(C2)NCC
• Canonical SMILES: CCNC1Cc2c(CC1)[nH]c1c2cc(Cl)cc1
• InChI: InChI=1S/C14H17ClN2/c1-2-16-10-4-6-14-12(8-10)11-7-9(15)3-5-13(11)17-14/h3,5,7,10,16-17H,2,4,6,8H2,1H3
• InChIKey: VAERTUSTBUVEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21512216
• PubChem SID: 164303676
• PubChem CID: 65332690

CALCULATED PROPERTIES

• Acid pKa: 16.975586
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.04673439
• LogD (pH = 7.4): 0.30941498
• Log P: 3.1881883
• Molar Refractivity: 72.3132 cm^3
• Polarizability: 29.107553 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.423

Product Information

• Purity: 95%