2,6-dioxo-1,3-diazinane-4-carboxylic acid

• ChemBase ID: 102666
• Molecular Formular: C5H6N2O4
• Molecular Mass: 158.11214
• Monoisotopic Mass: 158.03275668
• SMILES: OC(=O)C1CC(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)NC(C1)C(=O)O
• InChI: InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)
• InChIKey: UFIVEPVSAGBUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dioxo-1,3-diazinane-4-carboxylic acid
• IUPAC Traditional name: dihydroorotic acid
• Synonyms: 2,6-Dioxohexahydro-4-pyrimidine carboxylic acid; L-Dihydroorotic acid; 2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid; L-Hydroorotic acid; L-Dihydroorotic acid; DIHYDRO-L-OROTIC ACID; 4,5-Dihydroorotic acid; DL-Dihydroorotic acid

Database IDs

• CAS Number: 155-54-4; 6202-10-4; 5988-19-2
• MDL Number: MFCD00006030; MFCD00085339
• PubChem SID: 162089967; 24894067
• PubChem CID: 648
• CHEBI ID: 30865
• CHEMBL: 75782
• Chemspider ID: 628
• MeSH Name: 4,5-dihydroorotic+acid
• Wikipedia Title: 4,5-Dihydroorotic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.2849202
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7204242
• LogD (pH = 7.4): -4.95254
• Log P: -1.5232681
• Molar Refractivity: 31.5754 cm^3
• Polarizability: 12.478441 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-255°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; 26-37-60
• 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-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~98-100%; 98%

DETAILS

MP Biomedicals - 02102507

Crystalline
Purity: ~98-100%