2-(4-chloropyrimidin-5-yl)acetic acid

• ChemBase ID: 292879
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: OC(=O)Cc1c(Cl)ncnc1
• Canonical SMILES: OC(=O)Cc1cncnc1Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-6-4(1-5(10)11)2-8-3-9-6/h2-3H,1H2,(H,10,11)
• InChIKey: YZPMREAKQUDNFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (4-chloropyrimidin-5-yl)acetic acid
• Synonyms: 2-(4-Chloropyrimidin-5-yl)acetic acid

Database IDs

• CAS Number: 389799-46-6
• PubChem SID: 180678410
• PubChem CID: 22987930

CALCULATED PROPERTIES

• Acid pKa: 2.777274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.18591
• LogD (pH = 7.4): -2.9871523
• Log P: 0.3472837
• Molar Refractivity: 39.896 cm^3
• Polarizability: 14.832747 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%