3-carbamoylpropanoic acid

• ChemBase ID: 146419
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: C(CC(=O)O)C(=O)N
• Canonical SMILES: NC(=O)CCC(=O)O
• InChI: InChI=1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)
• InChIKey: JDVPQXZIJDEHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoylpropanoic acid
• IUPAC Traditional name: 3-carbamoylpropanoic acid
• Synonyms: Butanedioic acid monoamide; Succinamic acid; 琥珀酰胺酸; 丁酰胺酸

Database IDs

• CAS Number: 638-32-4
• EC Number: 211-331-7
• MDL Number: MFCD00008041
• Beilstein Number: 1754021
• PubChem SID: 162240615; 24848148
• PubChem CID: 12522

CALCULATED PROPERTIES

• Acid pKa: 4.191031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5326035
• LogD (pH = 7.4): -4.244965
• Log P: -1.2054256
• Molar Refractivity: 25.3592 cm^3
• Polarizability: 9.990525 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156 °C(lit.); 153-156°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NCOCH2CH2CO2H

DETAILS

Sigma Aldrich - 134376

Packaging
5, 100 g in glass bottle