2-acetamidopent-4-enoic acid

• ChemBase ID: 133880
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: CC(=O)NC(CC=C)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)O)CC=C
• InChI: InChI=1S/C7H11NO3/c1-3-4-6(7(10)11)8-5(2)9/h3,6H,1,4H2,2H3,(H,8,9)(H,10,11)
• InChIKey: QTNLDKHXFVSKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidopent-4-enoic acid
• IUPAC Traditional name: 2-acetamidopent-4-enoic acid
• Synonyms: 2-acetamidopent-4-enoic acid; N-Acetyl-DL-allylglycine

Database IDs

• CAS Number: 50299-14-4
• MDL Number: MFCD00057692
• PubChem SID: 24891262; 162228157
• PubChem CID: 321142

CALCULATED PROPERTIES

• Acid pKa: 4.037237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5705295
• LogD (pH = 7.4): -3.2340865
• Log P: -0.09676164
• Molar Refractivity: 39.1102 cm^3
• Polarizability: 15.1725 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.196

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%