6-(chloromethyl)-2-(pyrazin-2-yl)pyrimidin-4-ol

• ChemBase ID: 53159
• Molecular Formular: C9H7ClN4O
• Molecular Mass: 222.63108
• Monoisotopic Mass: 222.03083854
• SMILES: c1(c2cnccn2)nc(cc(n1)O)CCl
• Canonical SMILES: ClCc1cc(O)nc(n1)c1nccnc1
• InChI: InChI=1S/C9H7ClN4O/c10-4-6-3-8(15)14-9(13-6)7-5-11-1-2-12-7/h1-3,5H,4H2,(H,13,14,15)
• InChIKey: LXKYVWIIKAXRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-(pyrazin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(chloromethyl)-2-(pyrazin-2-yl)pyrimidin-4-ol
• Synonyms: 6-(Chloromethyl)-2-(pyrazin-2-yl)pyrimidin-4-ol

Database IDs

• CAS Number: 955887-08-8
• MDL Number: MFCD12195979
• PubChem SID: 162057922
• PubChem CID: 49758012

CALCULATED PROPERTIES

• Acid pKa: 12.256014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4424735
• LogD (pH = 7.4): 1.4424683
• Log P: 1.4424741
• Molar Refractivity: 65.0867 cm^3
• Polarizability: 21.352716 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%