2-(2-chloroacetamido)acetic acid

• ChemBase ID: 45664
• Molecular Formular: C4H6ClNO3
• Molecular Mass: 151.54834
• Monoisotopic Mass: 151.00362074
• SMILES: C(=O)(NCC(=O)O)CCl
• Canonical SMILES: OC(=O)CNC(=O)CCl
• InChI: InChI=1S/C4H6ClNO3/c5-1-3(7)6-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)
• InChIKey: DLDTUYIGYMNERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)acetic acid
• IUPAC Traditional name: (2-chloroacetamido)acetic acid
• Synonyms: CHLOROACETYLGLYCINE; N-Chloroacetylglycine; N-(Chloroacetyl)glycine; 2-[(2-Chloroacetyl)amino]acetic acid; 2-(2-chloroacetamido)acetic acid; N-(氯乙酰基)糖胶

Database IDs

• CAS Number: 6319-96-6
• MDL Number: MFCD00021733
• Beilstein Number: 1765217
• PubChem SID: 162050427; 24892280
• PubChem CID: 233485

CALCULATED PROPERTIES

• Acid pKa: 3.3296506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9459615
• LogD (pH = 7.4): -4.2108564
• Log P: -0.79128516
• Molar Refractivity: 30.2004 cm^3
• Polarizability: 11.945276 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-106°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: -20°C

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05201848

MP Biomedicals Rare Chemical collection