2-amino-5-bromobenzamide

• ChemBase ID: 12434
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: c1(ccc(c(c1)C(=O)N)N)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)N)N
• InChI: InChI=1S/C7H7BrN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)
• InChIKey: LHAJKJQNMKXZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromobenzamide
• IUPAC Traditional name: 2-amino-5-bromobenzamide
• Synonyms: 2-Amino-5-bromobenzamide

Database IDs

• CAS Number: 16313-66-9
• MDL Number: MFCD04037881
• PubChem SID: 160975741
• PubChem CID: 5019271

CALCULATED PROPERTIES

• Acid pKa: 14.594478
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4134525
• LogD (pH = 7.4): 1.4137095
• Log P: 1.4137127
• Molar Refractivity: 47.4596 cm^3
• Polarizability: 17.224857 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.359

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%