6-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-one

• ChemBase ID: 247891
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c12c([nH]c3c1cc(cc3)C)CCC(=O)C2
• Canonical SMILES: Cc1cc2c3CC(=O)CCc3[nH]c2cc1
• InChI: InChI=1S/C13H13NO/c1-8-2-4-12-10(6-8)11-7-9(15)3-5-13(11)14-12/h2,4,6,14H,3,5,7H2,1H3
• InChIKey: CPHXFGFDYFXNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-one
• IUPAC Traditional name: 6-methyl-1,2,4,9-tetrahydrocarbazol-3-one
• Synonyms: 6-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-one

Database IDs

• MDL Number: MFCD21188571
• PubChem SID: 164303801
• PubChem CID: 65333759

CALCULATED PROPERTIES

• Acid pKa: 14.828306
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6225593
• LogD (pH = 7.4): 2.6225593
• Log P: 2.6225593
• Molar Refractivity: 60.3408 cm^3
• Polarizability: 24.044102 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%