5-chloropyrimidin-2-ol hydrochloride

• ChemBase ID: 240906
• Molecular Formular: C4H4Cl2N2O
• Molecular Mass: 166.99336
• Monoisotopic Mass: 165.97006812
• SMILES: c1(ncc(cn1)Cl)O.Cl
• Canonical SMILES: Clc1cnc(nc1)O.Cl
• InChI: InChI=1S/C4H3ClN2O.ClH/c5-3-1-6-4(8)7-2-3;/h1-2H,(H,6,7,8);1H
• InChIKey: GRLWQORZOWPFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidin-2-ol hydrochloride
• IUPAC Traditional name: 5-chloropyrimidin-2-ol hydrochloride
• Synonyms: 5-chloropyrimidin-2-ol hydrochloride

Database IDs

• MDL Number: MFCD09250871
• PubChem SID: 164296816
• PubChem CID: 12648523

CALCULATED PROPERTIES

• Acid pKa: 12.674989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0290008
• LogD (pH = 7.4): 1.0289985
• Log P: 1.0290009
• Molar Refractivity: 29.454 cm^3
• Polarizability: 11.16259 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.07

Product Information

• Purity: 95%