methyl 2-amino-5-bromopyridine-3-carboxylate

• ChemBase ID: 40332
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(c(ncc(c1)Br)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cnc1N
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3,(H2,9,10)
• InChIKey: POWKBBOOIZBIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-bromopyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-bromopyridine-3-carboxylate
• Synonyms: Methyl 2-amino-5-bromonicotinate; Methyl 2-amino-5-bromopyridine-3-carboxylate

Database IDs

• CAS Number: 50735-34-7
• MDL Number: MFCD04117787
• PubChem SID: 162045095
• PubChem CID: 2763453

CALCULATED PROPERTIES

• Acid pKa: 18.68304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9401473
• LogD (pH = 7.4): 1.9432943
• Log P: 1.9433346
• Molar Refractivity: 48.5631 cm^3
• Polarizability: 18.012436 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 146 °C; 143-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%