2-cyclopropyl-6-hydroxypyrimidine-4-carboxylic acid

• ChemBase ID: 288724
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: O=C(c1nc(C2CC2)nc(O)c1)O
• Canonical SMILES: Oc1nc(nc(c1)C(=O)O)C1CC1
• InChI: InChI=1S/C8H8N2O3/c11-6-3-5(8(12)13)9-7(10-6)4-1-2-4/h3-4H,1-2H2,(H,12,13)(H,9,10,11)
• InChIKey: IKDLJHIRCTZDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-hydroxypyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-6-hydroxypyrimidine-4-carboxylic acid
• Synonyms: 2-Cyclopropyl-6-hydroxypyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 858956-25-9
• MDL Number: MFCD19689702
• PubChem SID: 180674255
• PubChem CID: 16097489

CALCULATED PROPERTIES

• Acid pKa: 3.5875497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49212658
• LogD (pH = 7.4): -1.8651115
• Log P: 1.5760604
• Molar Refractivity: 43.9245 cm^3
• Polarizability: 16.330044 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%