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

• ChemBase ID: 44332
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: [nH]1c2c(c3c1CCC(C3)C(=O)OCC)cccc2Cl
• Canonical SMILES: CCOC(=O)C1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C15H16ClNO2/c1-2-19-15(18)9-6-7-13-11(8-9)10-4-3-5-12(16)14(10)17-13/h3-5,9,17H,2,6-8H2,1H3
• InChIKey: RDVOEEVZPUZSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025942
• PubChem SID: 162049095
• PubChem CID: 45588371

CALCULATED PROPERTIES

• Acid pKa: 14.650219
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.617847
• LogD (pH = 7.4): 3.617847
• Log P: 3.617847
• Molar Refractivity: 75.2206 cm^3
• Polarizability: 30.332705 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 154 °C; 153-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%