1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 10503
• Molecular Formular: C10H12BrN3O2
• Molecular Mass: 286.12518
• Monoisotopic Mass: 285.01128864
• SMILES: c1c(cnc(n1)N1CCC(CC1)C(=O)O)Br
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncc(cn1)Br
• InChI: InChI=1S/C10H12BrN3O2/c11-8-5-12-10(13-6-8)14-3-1-7(2-4-14)9(15)16/h5-7H,1-4H2,(H,15,16)
• InChIKey: NKCDUFJDLOFCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-Bromopyrimidin-2-yl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 149506-04-7; 799283-92-4
• MDL Number: MFCD03426070
• PubChem SID: 160973810
• PubChem CID: 2761041

CALCULATED PROPERTIES

• Acid pKa: 3.166885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.74082655
• LogD (pH = 7.4): -1.790207
• Log P: 1.3075587
• Molar Refractivity: 63.1016 cm^3
• Polarizability: 23.528488 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

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

Product Information

• Purity: 95+%; 98%