2-[4-(chloromethyl)piperidin-1-yl]pyrimidine

• ChemBase ID: 101127
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1(N2CCC(CC2)CCl)ncccn1
• Canonical SMILES: ClCC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C10H14ClN3/c11-8-9-2-6-14(7-3-9)10-12-4-1-5-13-10/h1,4-5,9H,2-3,6-8H2
• InChIKey: XEOONRMTEFSPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 2-[4-(chloromethyl)piperidin-1-yl]pyrimidine
• Synonyms: 2-[4-(chloromethyl)piperidino]pyrimidine

Database IDs

• CAS Number: 111247-62-2
• MDL Number: MFCD12407390
• PubChem SID: 162087485
• PubChem CID: 14554091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9675655
• LogD (pH = 7.4): 1.9697891
• Log P: 1.9698175
• Molar Refractivity: 58.6902 cm^3
• Polarizability: 21.830452 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%