(2Z)-3-[(4-iodophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 296030
• Molecular Formular: C10H8INO3
• Molecular Mass: 317.07989
• Monoisotopic Mass: 316.95489112
• SMILES: c1cc(ccc1NC(=O)/C=C\C(=O)O)I
• Canonical SMILES: O=C(Nc1ccc(cc1)I)/C=C\C(=O)O
• InChI: InChI=1S/C10H8INO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5-
• InChIKey: KSVGHDGDESFZOK-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(4-iodophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(4-iodophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(4-Iodoanilino)-4-oxobut-2-enoic acid; N-(4-Iodophenyl)maleamic acid; N-(4-碘苯基)马来酸

Database IDs

• CAS Number: 17280-49-8
• MDL Number: MFCD00020473
• PubChem SID: 180681561
• PubChem CID: 1549960

CALCULATED PROPERTIES

• Acid pKa: 2.431347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6176467
• LogD (pH = 7.4): -1.1916243
• Log P: 2.3223321
• Molar Refractivity: 66.2468 cm^3
• Polarizability: 24.47993 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-194°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%