4-acetamidobutanoic acid

• ChemBase ID: 80108
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: O=C(NCCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCNC(=O)C
• InChI: InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
• InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamidobutanoic acid
• IUPAC Traditional name: 4-acetamidobutyrate
• Synonyms: 4-(acetylamino)butanoic acid; 4-Acetamidobutyric acid; 4-乙酰氨基丁酸

Database IDs

• CAS Number: 3025-96-5
• EC Number: 221-186-1
• MDL Number: MFCD00020552
• Beilstein Number: 1762288
• PubChem SID: 162067228
• PubChem CID: 18189

CALCULATED PROPERTIES

• Acid pKa: 4.4875965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8543202
• LogD (pH = 7.4): -3.6219397
• Log P: -0.80295503
• Molar Refractivity: 34.9016 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• RTECS: ES5610000
• 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: 99%