methyl 6-amino-3-bromopyridine-2-carboxylate

• ChemBase ID: 75652
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: n1c(c(ccc1N)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(N)ccc1Br
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7(11)6-4(8)2-3-5(9)10-6/h2-3H,1H3,(H2,9,10)
• InChIKey: YJUKTIBOUBUOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-3-bromopyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-amino-3-bromopyridine-2-carboxylate
• Synonyms: Methyl 6-amino-3-bromopicolinate; Methyl 6-amino-3-bromopyridine-2-carboxylate

Database IDs

• CAS Number: 178876-83-0
• MDL Number: MFCD09800897
• PubChem SID: 162040570
• PubChem CID: 10657127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4789108
• LogD (pH = 7.4): 1.4791814
• Log P: 1.4791849
• Molar Refractivity: 48.1911 cm^3
• Polarizability: 18.019442 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• Storage Warning: Harmful/Keep Cold

Product Information

• Purity: 95+%