2-(5-chloropyrimidin-2-yl)acetic acid

• ChemBase ID: 803796
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: C(C(=O)O)c1ncc(cn1)Cl
• Canonical SMILES: OC(=O)Cc1ncc(cn1)Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-4-2-8-5(9-3-4)1-6(10)11/h2-3H,1H2,(H,10,11)
• InChIKey: SDIHDHLHARYHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloropyrimidin-2-yl)acetic acid
• IUPAC Traditional name: (5-chloropyrimidin-2-yl)acetic acid
• Synonyms: 2-(5-CHLOROPYRIMIDIN-2-YL)ACETIC ACID

Database IDs

• CAS Number: 944903-13-3

CALCULATED PROPERTIES

• Acid pKa: 2.7312267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7561307
• LogD (pH = 7.4): -2.6023393
• Log P: 0.9538868
• Molar Refractivity: 38.4956 cm^3
• Polarizability: 14.799132 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%