4-chloro-2-methylpyrimidine

• ChemBase ID: 61958
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: n1c(ccnc1C)Cl
• Canonical SMILES: Clc1ccnc(n1)C
• InChI: InChI=1S/C5H5ClN2/c1-4-7-3-2-5(6)8-4/h2-3H,1H3
• InChIKey: WDTVJRYCMIZPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylpyrimidine
• IUPAC Traditional name: 4-chloro-2-methylpyrimidine
• Synonyms: 4-Chloro-2-methyl-pyrimidine; 4-chloro-2-methylpyrimidine

Database IDs

• CAS Number: 4994-86-9
• MDL Number: MFCD00234069
• PubChem SID: 162027697
• PubChem CID: 424447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4118896
• LogD (pH = 7.4): 1.4123054
• Log P: 1.4123106
• Molar Refractivity: 33.2128 cm^3
• Polarizability: 12.268915 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.938

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%