methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate

• ChemBase ID: 66556
• Molecular Formular: C11H14BrN3O2
• Molecular Mass: 300.15176
• Monoisotopic Mass: 299.0269387
• SMILES: N1(CCC(CC1)C(=O)OC)c1ncc(cn1)Br
• Canonical SMILES: COC(=O)C1CCN(CC1)c1ncc(cn1)Br
• InChI: InChI=1S/C11H14BrN3O2/c1-17-10(16)8-2-4-15(5-3-8)11-13-6-9(12)7-14-11/h6-8H,2-5H2,1H3
• InChIKey: CCUNQFMNCAFIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate
• Synonyms: Methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate

Database IDs

• CAS Number: 914347-01-6
• MDL Number: MFCD08275691
• PubChem SID: 162032293
• PubChem CID: 45036909

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8241218
• LogD (pH = 7.4): 1.8243201
• Log P: 1.8243227
• Molar Refractivity: 67.8707 cm^3
• Polarizability: 25.560556 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+%