3-[(prop-2-yn-1-yl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 74598
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: O=C(NCC#C)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)NCC#C
• InChI: InChI=1S/C7H7NO3/c1-2-5-8-6(9)3-4-7(10)11/h1,3-4H,5H2,(H,8,9)(H,10,11)
• InChIKey: HALRXTZFQAPCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-yn-1-yl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(prop-2-yn-1-yl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-Oxo-4-(prop-2-yn-1-ylamino)but-2-enoic acid; 3-(Prop-2-yn-1-ylcarbamoyl)acrylic acid

Database IDs

• CAS Number: 671188-20-8
• MDL Number: MFCD00111718
• PubChem SID: 162039517
• PubChem CID: 5702903

CALCULATED PROPERTIES

• Acid pKa: 3.350688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.531422
• LogD (pH = 7.4): -3.8111217
• Log P: -0.39609784
• Molar Refractivity: 38.9061 cm^3
• Polarizability: 14.098563 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140°C

Safety Information

• Storage Warning: Harmful/Irritant