3-(3-bromophenyl)-3-(carbamoylamino)propanoic acid

• ChemBase ID: 233262
• Molecular Formular: C10H11BrN2O3
• Molecular Mass: 287.10994
• Monoisotopic Mass: 285.99530422
• SMILES: C(=O)(NC(CC(=O)O)c1cc(Br)ccc1)N
• Canonical SMILES: OC(=O)CC(c1cccc(c1)Br)NC(=O)N
• InChI: InChI=1S/C10H11BrN2O3/c11-7-3-1-2-6(4-7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16)
• InChIKey: KJQKGAVTTJXNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-3-(carbamoylamino)propanoic acid
• IUPAC Traditional name: 3-(3-bromophenyl)-3-(carbamoylamino)propanoic acid
• Synonyms: 3-[(aminocarbonyl)amino]-3-(3-bromophenyl)propanoic acid

Database IDs

• MDL Number: MFCD05262778
• PubChem SID: 164289172
• PubChem CID: 3388442

CALCULATED PROPERTIES

• Acid pKa: 3.4199026
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.94070005
• LogD (pH = 7.4): -2.2699678
• Log P: 1.1278311
• Molar Refractivity: 60.7289 cm^3
• Polarizability: 23.551115 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.212

Product Information

• Purity: 95%