2-(carbamoylamino)acetic acid

• ChemBase ID: 110579
• Molecular Formular: C3H6N2O3
• Molecular Mass: 118.09134
• Monoisotopic Mass: 118.03784206
• SMILES: NC(=O)NCC(=O)O
• Canonical SMILES: NC(=O)NCC(=O)O
• InChI: InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)
• InChIKey: KZVRXPPUJQRGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)acetic acid
• IUPAC Traditional name: N-(aminocarbonyl)glycine
• Synonyms: N-Carbamoylglycine; Hydantoic acid; [(aminocarbonyl)amino]acetic acid; HYDANTOIC ACID; N-胺甲酰甘胺酸; 海因酸

Database IDs

• CAS Number: 462-60-2
• EC Number: 207-328-5
• MDL Number: MFCD00047876
• PubChem SID: 24895474; 162096951
• PubChem CID: 10020

CALCULATED PROPERTIES

• Acid pKa: 3.6438375
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.5152254
• LogD (pH = 7.4): -4.9894094
• Log P: -1.6621745
• Molar Refractivity: 24.1239 cm^3
• Polarizability: 9.377234 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -1.356

Safety Information

• RTECS: MB7660000
• 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: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: H2NCONHCH2CO2H
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05215598

MP Biomedicals Rare Chemical collection