6-chloro-5-methylpyrimidin-4-ol

• ChemBase ID: 22439
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1nc(c(c(n1)Cl)C)O
• Canonical SMILES: Cc1c(O)ncnc1Cl
• InChI: InChI=1S/C5H5ClN2O/c1-3-4(6)7-2-8-5(3)9/h2H,1H3,(H,7,8,9)
• InChIKey: XZDABTAOUACVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-chloro-5-methylpyrimidin-4-ol
• Synonyms: 6-Chloro-5-methylpyrimidin-4-ol; 6-Chloro-5-methyl-4-pyrimidinol; 6-Chloro-4-hydroxy-5-methylpyrimidine; 6-氯-4-羟基-5-甲基嘧啶

Database IDs

• CAS Number: 18261-42-2
• MDL Number: MFCD09879261
• PubChem SID: 160985746
• PubChem CID: 28306221

CALCULATED PROPERTIES

• Acid pKa: 11.733773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6782706
• LogD (pH = 7.4): 1.678251
• Log P: 1.6782709
• Molar Refractivity: 35.924 cm^3
• Polarizability: 12.941208 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%