3-[(3-bromophenyl)formamido]propanoic acid

• ChemBase ID: 57910
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: C(=O)(c1cc(Br)ccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C10H10BrNO3/c11-8-3-1-2-7(6-8)10(15)12-5-4-9(13)14/h1-3,6H,4-5H2,(H,12,15)(H,13,14)
• InChIKey: XXYNGCYDCHRAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-bromophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(3-bromophenyl)formamido]propanoic acid
• Synonyms: N-(3-Bromobenzoyl)-beta-alanine

Database IDs

• MDL Number: MFCD01009658
• PubChem SID: 162062673
• PubChem CID: 17654191

CALCULATED PROPERTIES

• Acid pKa: 3.210038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73658377
• LogD (pH = 7.4): -1.9123564
• Log P: 1.5313108
• Molar Refractivity: 58.4399 cm^3
• Polarizability: 22.186985 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false