2-chloropyrimidine-4-carboxylic acid

• ChemBase ID: 65174
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: n1c(nccc1C(=O)O)Cl
• Canonical SMILES: Clc1nccc(n1)C(=O)O
• InChI: InChI=1S/C5H3ClN2O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)
• InChIKey: YMDSUQSBJRDYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-chloropyrimidine-4-carboxylic acid
• Synonyms: 2-Chloropyrimidine-4-carboxylic acid; 4-Carboxy-2-chloropyrimidine

Database IDs

• CAS Number: 149849-92-3
• MDL Number: MFCD06739041
• PubChem SID: 162030913
• PubChem CID: 22135751

CALCULATED PROPERTIES

• Acid pKa: 3.4580038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0303016
• LogD (pH = 7.4): -2.3857915
• Log P: 1.001719
• Molar Refractivity: 35.1051 cm^3
• Polarizability: 13.070965 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%