5-chloro-2-methoxypyrimidine-4-carboxylic acid

• ChemBase ID: 114779
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: c1(nc(ncc1Cl)OC)C(=O)O
• Canonical SMILES: COc1ncc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C6H5ClN2O3/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
• InChIKey: LRXAWZXNFKVDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxypyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-methoxypyrimidine-4-carboxylic acid
• Synonyms: 5-Chloro-2-methoxy-pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 38275-36-4
• MDL Number: MFCD06742788
• PubChem SID: 162099972
• PubChem CID: 4913386

CALCULATED PROPERTIES

• Acid pKa: 3.0538127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1954981
• LogD (pH = 7.4): -2.2495933
• Log P: 1.2183281
• Molar Refractivity: 40.8205 cm^3
• Polarizability: 15.566459 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.08

Product Information

• Purity: 95+%