2-chloro-1-(2,3,4,5,6,7,8,9-octahydro-1H-carbazol-9-yl)ethan-1-one

• ChemBase ID: 30327
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: n1(c2c(c3c1CCCC3)CCCC2)C(=O)CCl
• Canonical SMILES: ClCC(=O)n1c2CCCCc2c2c1CCCC2
• InChI: InChI=1S/C14H18ClNO/c15-9-14(17)16-12-7-3-1-5-10(12)11-6-2-4-8-13(11)16/h1-9H2
• InChIKey: KZWUBJIBDIIBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,3,4,5,6,7,8,9-octahydro-1H-carbazol-9-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
• Synonyms: 2-Chloro-1-(1,2,3,4,5,6,7,8-octahydro-carbazol-9-yl)-ethanone

Database IDs

• MDL Number: MFCD01797296
• PubChem SID: 160993634
• PubChem CID: 1075625

CALCULATED PROPERTIES

• Acid pKa: 15.969335
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3429785
• LogD (pH = 7.4): 3.3429785
• Log P: 3.3429785
• Molar Refractivity: 69.8677 cm^3
• Polarizability: 26.552668 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false