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

• ChemBase ID: 245324
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCCC2=O
• Canonical SMILES: COc1ccc2c(c1)c1C(=O)CCCc1[nH]2
• InChI: InChI=1S/C13H13NO2/c1-16-8-5-6-10-9(7-8)13-11(14-10)3-2-4-12(13)15/h5-7,14H,2-4H2,1H3
• InChIKey: UIONPYATGROVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11168368
• PubChem SID: 164301234
• PubChem CID: 15212801

CALCULATED PROPERTIES

• Acid pKa: 13.244785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.986309
• LogD (pH = 7.4): 1.9863085
• Log P: 1.986309
• Molar Refractivity: 61.9079 cm^3
• Polarizability: 24.7534 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%