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

• ChemBase ID: 248306
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: C(C(=O)NCC#C)C(=O)O
• Canonical SMILES: C#CCNC(=O)CC(=O)O
• InChI: InChI=1S/C6H7NO3/c1-2-3-7-5(8)4-6(9)10/h1H,3-4H2,(H,7,8)(H,9,10)
• InChIKey: HSXLJRBCTYRAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-yn-1-yl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(prop-2-yn-1-yl)carbamoyl]acetic acid
• Synonyms: 2-[(prop-2-yn-1-yl)carbamoyl]acetic acid

Database IDs

• MDL Number: MFCD16692567
• PubChem SID: 164304216
• PubChem CID: 62231264

CALCULATED PROPERTIES

• Acid pKa: 3.699291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4857924
• LogD (pH = 7.4): -3.9920604
• Log P: -0.68630075
• Molar Refractivity: 33.2869 cm^3
• Polarizability: 12.537994 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): -0.307

Product Information

• Purity: 95%