ethyl 8-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carboxylate

• ChemBase ID: 77140
• Molecular Formular: C15H18ClNO2
• Molecular Mass: 279.76192
• Monoisotopic Mass: 279.1026065
• SMILES: N1C2CCC(CC2c2c1c(ccc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCC2C(C1)c1cccc(c1N2)Cl
• InChI: InChI=1S/C15H18ClNO2/c1-2-19-15(18)9-6-7-13-11(8-9)10-4-3-5-12(16)14(10)17-13/h3-5,9,11,13,17H,2,6-8H2,1H3
• InChIKey: ILKXXVKIHTZAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carboxylate
• IUPAC Traditional name: ethyl 8-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carboxylate
• Synonyms: Ethyl 8-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carboxylate

Database IDs

• MDL Number: MFCD09027153
• PubChem SID: 162042014
• PubChem CID: 18526244

CALCULATED PROPERTIES

• Acid pKa: 17.504858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0996091
• LogD (pH = 7.4): 3.1003077
• Log P: 3.1003168
• Molar Refractivity: 76.337 cm^3
• Polarizability: 29.226337 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-154°C

Safety Information

• Storage Warning: Irritant