2-amino-N-(3-bromophenyl)benzamide

• ChemBase ID: 279626
• Molecular Formular: C13H11BrN2O
• Molecular Mass: 291.14324
• Monoisotopic Mass: 290.00547498
• SMILES: C(=O)(c1c(N)cccc1)Nc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)NC(=O)c1ccccc1N
• InChI: InChI=1S/C13H11BrN2O/c14-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)15/h1-8H,15H2,(H,16,17)
• InChIKey: IXZFMVFTKAQKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-bromophenyl)benzamide
• IUPAC Traditional name: 2-amino-N-(3-bromophenyl)benzamide
• Synonyms: 2-amino-N-(3-bromophenyl)benzamide

Database IDs

• MDL Number: MFCD00434407
• PubChem SID: 164335536
• PubChem CID: 12238926

CALCULATED PROPERTIES

• Acid pKa: 11.74662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6547709
• LogD (pH = 7.4): 3.6549363
• Log P: 3.6549573
• Molar Refractivity: 73.9147 cm^3
• Polarizability: 26.819515 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.464

Product Information

• Purity: 95%