(2E)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-enoic acid

• ChemBase ID: 249814
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: n1(c2c(c3c1cccc3)cc(/C=C/C(=O)O)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)/C=C/C(=O)O
• InChI: InChI=1S/C17H15NO2/c1-2-18-15-6-4-3-5-13(15)14-11-12(7-9-16(14)18)8-10-17(19)20/h3-11H,2H2,1H3,(H,19,20)/b10-8+
• InChIKey: FMELYMHOSLTJEH-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(9-ethylcarbazol-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(9-ethyl-9H-carbazol-3-yl)acrylic acid

Database IDs

• CAS Number: 24122-82-5
• MDL Number: MFCD06205255
• PubChem SID: 164305724
• PubChem CID: 6235514

CALCULATED PROPERTIES

• Acid pKa: 4.5526648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.841557
• LogD (pH = 7.4): 1.0682915
• Log P: 3.8342102
• Molar Refractivity: 80.1194 cm^3
• Polarizability: 32.59757 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 4.608

Product Information

• Purity: 95%