(2E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 249776
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: N1(c2ccc(/C=C/C(=O)O)cc2)CCCCCC1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)N1CCCCCC1
• InChI: InChI=1S/C15H19NO2/c17-15(18)10-7-13-5-8-14(9-6-13)16-11-3-1-2-4-12-16/h5-10H,1-4,11-12H2,(H,17,18)/b10-7+
• InChIKey: WTNCAFCPWANAPH-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-(4-azepan-1-ylphenyl)acrylic acid

Database IDs

• MDL Number: MFCD07323190
• PubChem SID: 164305686
• PubChem CID: 6235509

CALCULATED PROPERTIES

• Acid pKa: 4.174529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9352323
• LogD (pH = 7.4): 0.63880944
• Log P: 2.0042663
• Molar Refractivity: 74.2315 cm^3
• Polarizability: 27.650894 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 167°C
• Hydrophobicity(logP): 4.156

Product Information

• Purity: 95%