ethyl 4-(2-bromobutanamido)benzoate

• ChemBase ID: 35594
• Molecular Formular: C13H16BrNO3
• Molecular Mass: 314.17504
• Monoisotopic Mass: 313.03135538
• SMILES: C(=O)(Nc1ccc(C(=O)OCC)cc1)C(Br)CC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C(CC)Br
• InChI: InChI=1S/C13H16BrNO3/c1-3-11(14)12(16)15-10-7-5-9(6-8-10)13(17)18-4-2/h5-8,11H,3-4H2,1-2H3,(H,15,16)
• InChIKey: GKGURBYHLYSDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-bromobutanamido)benzoate
• IUPAC Traditional name: ethyl 4-(2-bromobutanamido)benzoate
• Synonyms: Ethyl 4-[(2-bromobutanoyl)amino]benzoate

Database IDs

• MDL Number: MFCD12027311
• PubChem SID: 160998901
• PubChem CID: 25219727

CALCULATED PROPERTIES

• Acid pKa: 12.842352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3853667
• LogD (pH = 7.4): 3.3853652
• Log P: 3.385367
• Molar Refractivity: 74.4495 cm^3
• Polarizability: 27.918343 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false