5-bromo-2-cyclopropylpyrimidine-4-carboxylic acid

• ChemBase ID: 247209
• Molecular Formular: C8H7BrN2O2
• Molecular Mass: 243.05738
• Monoisotopic Mass: 241.96908947
• SMILES: n1c(C(=O)O)c(cnc1C1CC1)Br
• Canonical SMILES: OC(=O)c1nc(ncc1Br)C1CC1
• InChI: InChI=1S/C8H7BrN2O2/c9-5-3-10-7(4-1-2-4)11-6(5)8(12)13/h3-4H,1-2H2,(H,12,13)
• InChIKey: OZBCWWVNZKSSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-cyclopropylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-cyclopropylpyrimidine-4-carboxylic acid
• Synonyms: 5-bromo-2-cyclopropylpyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11870587
• PubChem SID: 164303119
• PubChem CID: 67352245

CALCULATED PROPERTIES

• Acid pKa: 3.1992292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29016942
• LogD (pH = 7.4): -1.496751
• Log P: 2.0008817
• Molar Refractivity: 49.2529 cm^3
• Polarizability: 18.680634 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.272

Product Information

• Purity: 95%