methyl 1-(2-chloropyrimidin-4-yl)piperidine-4-carboxylate

• ChemBase ID: 67151
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: N1(CCC(CC1)C(=O)OC)c1nc(ncc1)Cl
• Canonical SMILES: COC(=O)C1CCN(CC1)c1ccnc(n1)Cl
• InChI: InChI=1S/C11H14ClN3O2/c1-17-10(16)8-3-6-15(7-4-8)9-2-5-13-11(12)14-9/h2,5,8H,3-4,6-7H2,1H3
• InChIKey: RANXPSAMFSXQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-chloropyrimidin-4-yl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-chloropyrimidin-4-yl)piperidine-4-carboxylate
• Synonyms: Methyl 1-(2-chloropyrimidin-4-yl)piperidine-4-carboxylate

Database IDs

• CAS Number: 889126-33-4
• MDL Number: MFCD09743695
• PubChem SID: 162032887
• PubChem CID: 22308323

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8792982
• LogD (pH = 7.4): 1.8797857
• Log P: 1.8797919
• Molar Refractivity: 66.114 cm^3
• Polarizability: 24.68161 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%