2-chloro-5-(propan-2-yl)pyrimidine

• ChemBase ID: 67236
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: c1(ncc(cn1)C(C)C)Cl
• Canonical SMILES: CC(c1cnc(nc1)Cl)C
• InChI: InChI=1S/C7H9ClN2/c1-5(2)6-3-9-7(8)10-4-6/h3-5H,1-2H3
• InChIKey: QFLAUXDLHKYUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-5-isopropylpyrimidine
• Synonyms: 2-Chloro-5-isopropylpyrimidine

Database IDs

• CAS Number: 596114-50-0
• MDL Number: MFCD11109833
• PubChem SID: 162032972
• PubChem CID: 19846672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.203295
• LogD (pH = 7.4): 2.203295
• Log P: 2.203295
• Molar Refractivity: 42.4117 cm^3
• Polarizability: 15.988433 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%