2-(2-chloropyrimidin-5-yl)propan-2-ol

• ChemBase ID: 243231
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: c1(ncc(C(O)(C)C)cn1)Cl
• Canonical SMILES: CC(c1cnc(nc1)Cl)(O)C
• InChI: InChI=1S/C7H9ClN2O/c1-7(2,11)5-3-9-6(8)10-4-5/h3-4,11H,1-2H3
• InChIKey: IPIAYBSASVOOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyrimidin-5-yl)propan-2-ol
• IUPAC Traditional name: 2-(2-chloropyrimidin-5-yl)propan-2-ol
• Synonyms: 2-(2-chloropyrimidin-5-yl)propan-2-ol

Database IDs

• MDL Number: MFCD19441124
• PubChem SID: 164299141
• PubChem CID: 13715747

CALCULATED PROPERTIES

• Acid pKa: 14.125225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8880877
• LogD (pH = 7.4): 0.88808763
• Log P: 0.88808775
• Molar Refractivity: 44.0938 cm^3
• Polarizability: 16.719204 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.109

Product Information

• Purity: 95%