6-amino-5-bromopyridine-3-carboxylic acid

• ChemBase ID: 45252
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: C(=O)(c1cc(c(nc1)N)Br)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)Br)N
• InChI: InChI=1S/C6H5BrN2O2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: UOUDHTBHPQJUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-bromopyridine-3-carboxylic acid
• IUPAC Traditional name: 6-amino-5-bromopyridine-3-carboxylic acid
• Synonyms: 6-amino-5-bromopyridine-3-carboxylic acid; 6-Amino-5-bromopyridine-3-carboxylic acid; 6-Amino-5-bromonicotinic acid

Database IDs

• CAS Number: 180340-69-6
• MDL Number: MFCD11109515
• PubChem SID: 162050015
• PubChem CID: 22742028

CALCULATED PROPERTIES

• Acid pKa: 1.9313499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7594021
• LogD (pH = 7.4): -2.240698
• Log P: -0.2912045
• Molar Refractivity: 43.794 cm^3
• Polarizability: 16.009314 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 1.477

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%