1-(5-bromopyrimidin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 10502
• Molecular Formular: C10H12BrN3O2
• Molecular Mass: 286.12518
• Monoisotopic Mass: 285.01128864
• SMILES: c1c(cnc(n1)N1CC(CCC1)C(=O)O)Br
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncc(cn1)Br
• InChI: InChI=1S/C10H12BrN3O2/c11-8-4-12-10(13-5-8)14-3-1-2-7(6-14)9(15)16/h4-5,7H,1-3,6H2,(H,15,16)
• InChIKey: UTUXFIHDAKRGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyrimidin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-bromopyrimidin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(5-Bromopyrimidin-2-yl)piperidine-3-carboxylic acid

Database IDs

• CAS Number: 799283-93-5
• MDL Number: MFCD03426071
• PubChem SID: 160973809
• PubChem CID: 2761042

CALCULATED PROPERTIES

• Acid pKa: 3.1439009
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6105141
• LogD (pH = 7.4): -1.6378485
• Log P: 1.4504246
• Molar Refractivity: 62.9476 cm^3
• Polarizability: 23.528473 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-193°C; 191-193°C

Safety Information

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

Product Information

• Purity: 98%