carbamoylformic acid

• ChemBase ID: 3575
• Molecular Formular: C2H3NO3
• Molecular Mass: 89.05012
• Monoisotopic Mass: 89.01129296
• SMILES: NC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)N
• InChI: InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
• InChIKey: SOWBFZRMHSNYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbamoylformic acid
• IUPAC Traditional name: oxamic acid
• Synonyms: Oxamic Acid; Aminooxoacetic acid; Oxalic acid monoamide; Oxamic acid; 2-Amino-2-oxoacetic acid; 乙酰胺酸; 草酸一酰胺; 草氨酸

Database IDs

• CAS Number: 471-47-6
• EC Number: 207-443-0
• MDL Number: MFCD00008006
• Beilstein Number: 1743294
• Merck Index: 146917
• PubChem SID: 24897983; 160967013; 46507735
• PubChem CID: 974

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.485492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9762661
• LogD (pH = 7.4): -4.582959
• Log P: -1.0706942
• Molar Refractivity: 16.2608 cm^3
• Polarizability: 6.4313045 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.44
• LOG S: 0.08
• Solubility (Water): 1.08e+02 g/l

PROPERTIES

Physical Property

• Melting Point: 207-210 °C (dec.)(lit.); ca 205°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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: ~99%; ≥96.0% (T); 95+%; 98%
• Grade: purum
• Ignition Residue: ≤0.1%
• Linear Formula: NH2COCO2H

DETAILS

MP Biomedicals - 02102547

Crystalline
Free Acid
Purity: ~99%

MP Biomedicals - 05216489

MP Biomedicals Rare Chemical collection

DrugBank - DB03940

• Drug Groups: experimental
• Description: Amino-substituted glyoxylic acid derivative. [PubChem]