methyl 2-(3-chloro-2,2-dimethylpropanamido)benzoate

• ChemBase ID: 42359
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: C(=O)(Nc1c(C(=O)OC)cccc1)C(CCl)(C)C
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C(CCl)(C)C
• InChI: InChI=1S/C13H16ClNO3/c1-13(2,8-14)12(17)15-10-7-5-4-6-9(10)11(16)18-3/h4-7H,8H2,1-3H3,(H,15,17)
• InChIKey: BYJFXGAAEPXDSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-chloro-2,2-dimethylpropanamido)benzoate
• IUPAC Traditional name: methyl 2-(3-chloro-2,2-dimethylpropanamido)benzoate
• Synonyms: Methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-benzenecarboxylate; methyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]benzenecarboxylate

Database IDs

• MDL Number: MFCD00793430
• PubChem SID: 162047122
• PubChem CID: 2764376

CALCULATED PROPERTIES

• Acid pKa: 12.1950445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.73779
• LogD (pH = 7.4): 3.7377837
• Log P: 3.7377903
• Molar Refractivity: 71.4744 cm^3
• Polarizability: 27.013847 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55 °C; 53-55°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%