2,6-dihydroxy-5-iodopyrimidine-4-carboxylic acid

• ChemBase ID: 104191
• Molecular Formular: C5H3IN2O4
• Molecular Mass: 281.99279
• Monoisotopic Mass: 281.91375459
• SMILES: Oc1nc(O)c(I)c(n1)C(=O)O
• Canonical SMILES: Oc1nc(O)c(c(n1)C(=O)O)I
• InChI: InChI=1S/C5H3IN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)
• InChIKey: NWVVOUXUHGRCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-5-iodopyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dihydroxy-5-iodopyrimidine-4-carboxylic acid
• Synonyms: 5-Iodoorotic acid; 6-Carboxy-2,4-dihydroxy-5-iodopyrimidine; 5-IODOOROTIC ACID

Database IDs

• CAS Number: 17687-22-8
• MDL Number: MFCD00056031
• PubChem SID: 162091872
• PubChem CID: 381087

CALCULATED PROPERTIES

• Acid pKa: 3.0332186
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7451373
• LogD (pH = 7.4): -1.7825248
• Log P: 1.6882261
• Molar Refractivity: 47.1903 cm^3
• Polarizability: 17.97895 Å^3
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow crystalline

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: (TLC) ≥95%
• Impurities: ≤5% Orotic Acid

DETAILS

MP Biomedicals - 02155062

(6-Carboxy-2,4-dihydroxy-5-iodopyrimidine) Light yellow crystals.