2,4-dihydroxypyrimidine-5-carboxylic acid

• ChemBase ID: 67354
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: c1(nc(c(cn1)C(=O)O)O)O
• Canonical SMILES: Oc1ncc(c(n1)O)C(=O)O
• InChI: InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
• InChIKey: ZXYAAVBXHKCJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxypyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2,4-dihydroxypyrimidine-5-carboxylic acid; steviolbioside
• Synonyms: 2,4-Dihydroxypyrimidine-5-carboxylic acid; Uracil-5-carboxylic acid; 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid; 5-Carboxy-2,4-dihydroxypyrimidine; 1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic Acid; Isoorotic Acid, Uracil-5-carboxylic Acid; 5-Carboxyuracil; NSC 79561; 2,4-Dihydroxypyrimidine-5-carboxylic Acid, Hydrate; 2,4-Dihydroxypyrimidine-5-carboxylic acid; Isoorotic acid; Uracil-5-carboxylic acid; 一水合尿嘧啶 -5-羧酸

Database IDs

• CAS Number: 23945-44-0
• EC Number: 245-947-2
• MDL Number: MFCD00006023; MFCD00075737
• PubChem SID: 162033089
• PubChem CID: 90301

CALCULATED PROPERTIES

• Acid pKa: 3.5996547
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.87226284
• LogD (pH = 7.4): -2.319734
• Log P: 1.0234313
• Molar Refractivity: 34.1998 cm^3
• Polarizability: 12.384796 Å^3
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >300°C dec.; ca 283°C dec.

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 是

Product Information

• Purity: 95+%; 97%; 97+%
• Classification: Derivatives & analogs of Natural Compounds