4-chloro-2-methyl-6-(piperidin-1-yl)pyrimidine

• ChemBase ID: 44589
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1(nc(nc(c1)Cl)C)N1CCCCC1
• Canonical SMILES: Clc1cc(nc(n1)C)N1CCCCC1
• InChI: InChI=1S/C10H14ClN3/c1-8-12-9(11)7-10(13-8)14-5-3-2-4-6-14/h7H,2-6H2,1H3
• InChIKey: CEVUHJNQSSYUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-6-(piperidin-1-yl)pyrimidine
• Synonyms: 4-Chloro-2-methyl-6-piperidinopyrimidine; 4-Chloro-2-methyl-6-piperidin-1-ylpyrimidine

Database IDs

• CAS Number: 94052-15-0
• MDL Number: MFCD00466217
• PubChem SID: 162049352
• PubChem CID: 42544324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0246115
• LogD (pH = 7.4): 3.036252
• Log P: 3.0364025
• Molar Refractivity: 60.0969 cm^3
• Polarizability: 21.86658 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%