2-(carbamoylmethoxy)acetic acid

• ChemBase ID: 33106
• Molecular Formular: C4H7NO4
• Molecular Mass: 133.10268
• Monoisotopic Mass: 133.03750771
• SMILES: C(=O)(N)COCC(=O)O
• Canonical SMILES: NC(=O)COCC(=O)O
• InChI: InChI=1S/C4H7NO4/c5-3(6)1-9-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)
• InChIKey: WBZVQGYKIVWFGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylmethoxy)acetic acid
• IUPAC Traditional name: (carbamoylmethoxy)acetic acid
• Synonyms: (2-Amino-2-oxoethoxy)acetic acid; (2-Amino-2-oxoethoxy)acetic acid; 2-(2-Amino-2-oxoethoxy)acetic acid

Database IDs

• CAS Number: 22064-40-0
• MDL Number: MFCD00176328
• PubChem SID: 160996413
• PubChem CID: 4102130

CALCULATED PROPERTIES

• Acid pKa: 3.544307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6754665
• LogD (pH = 7.4): -5.0881004
• Log P: -1.7264266
• Molar Refractivity: 27.0039 cm^3
• Polarizability: 10.778443 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C4H7NO4

DETAILS

Sigma Aldrich - CBR00075

Other Notes
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Legal Information
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