ethyl 3-amino-5-bromopyridine-2-carboxylate

• ChemBase ID: 89270
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: O=C(c1ncc(cc1N)Br)OCC
• Canonical SMILES: CCOC(=O)c1ncc(cc1N)Br
• InChI: InChI=1S/C8H9BrN2O2/c1-2-13-8(12)7-6(10)3-5(9)4-11-7/h3-4H,2,10H2,1H3
• InChIKey: LHYHSJGGTDIORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-bromopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-bromopyridine-2-carboxylate
• Synonyms: Ethyl 3-amino-5-bromopicolinate; 3-Amino-5-bromo-2-(ethoxycarbonyl)pyridine; Ethyl 3-amino-5-bromopyridine-2-carboxylate

Database IDs

• CAS Number: 1334405-60-5
• MDL Number: MFCD10566234
• PubChem SID: 162076151
• PubChem CID: 53404633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8915286
• LogD (pH = 7.4): 1.8915352
• Log P: 1.8915353
• Molar Refractivity: 52.6262 cm^3
• Polarizability: 19.813723 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon