5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 77888
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: [nH]1c(=O)c(c([nH]c1=O)C(=O)O)N
• Canonical SMILES: O=c1[nH]c(=O)c(c([nH]1)C(=O)O)N
• InChI: InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)
• InChIKey: HWCXJKLFOSBVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-amino-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid
• Synonyms: 5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid; 5-Aminoorotic acid; 5-Amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid; 5-Aminouracil-6-carboxylic acid; 5-Amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid; 5-Amino-6-carboxy-2,4-dihydroxypyrimidine; 5-Aminoorotic acid; 5-AMINO-6-CARBOXY-2,4-DIHYDROXYPYRIMIDINE; 5-氨基-1,2,3,6-四氢-2,6-二氧代-4-嘧啶羧酸; 5-氨基-6-羧基-2,4-二羟基嘧啶; 5-氨基乳清酸

Database IDs

• CAS Number: 7164-43-4
• EC Number: 230-514-2
• MDL Number: MFCD00010563
• PubChem SID: 24851474; 162042731
• PubChem CID: 73018

CALCULATED PROPERTIES

• Acid pKa: 2.8431118
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.7149057
• LogD (pH = 7.4): -5.6056333
• Log P: -2.1116698
• Molar Refractivity: 36.8995 cm^3
• Polarizability: 13.397283 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Warning: Irritant
• RTECS: RM3190000
• 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: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C5H5N3O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05213394

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 191213

Packaging
50 g in poly bottle