propan-2-yl 4-(2-chloropropanamido)benzoate

• ChemBase ID: 253874
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: C(=O)(OC(C)C)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: CC(OC(=O)c1ccc(cc1)NC(=O)C(Cl)C)C
• InChI: InChI=1S/C13H16ClNO3/c1-8(2)18-13(17)10-4-6-11(7-5-10)15-12(16)9(3)14/h4-9H,1-3H3,(H,15,16)
• InChIKey: BCJPDLJPGGMXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-(2-chloropropanamido)benzoate
• IUPAC Traditional name: isopropyl 4-(2-chloropropanamido)benzoate
• Synonyms: isopropyl 4-[(2-chloropropanoyl)amino]benzoate

Database IDs

• MDL Number: MFCD10686663
• PubChem SID: 164309784
• PubChem CID: 42940263

CALCULATED PROPERTIES

• Acid pKa: 12.685728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.093924
• LogD (pH = 7.4): 3.0939221
• Log P: 3.0939243
• Molar Refractivity: 71.3608 cm^3
• Polarizability: 27.01518 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.579

Product Information

• Purity: 95%