methyl 3-(2-chloropropanamido)-4-methylbenzoate

• ChemBase ID: 253854
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: N(C(=O)C(Cl)C)c1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)C(Cl)C)C
• InChI: InChI=1S/C12H14ClNO3/c1-7-4-5-9(12(16)17-3)6-10(7)14-11(15)8(2)13/h4-6,8H,1-3H3,(H,14,15)
• InChIKey: YIZZGJYXFUWZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloropropanamido)-4-methylbenzoate
• IUPAC Traditional name: methyl 3-(2-chloropropanamido)-4-methylbenzoate
• Synonyms: methyl 3-(2-chloropropanamido)-4-methylbenzoate

Database IDs

• MDL Number: MFCD11643900
• PubChem SID: 164309764
• PubChem CID: 43132159

CALCULATED PROPERTIES

• Acid pKa: 13.089798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8339627
• LogD (pH = 7.4): 2.8339617
• Log P: 2.8339627
• Molar Refractivity: 67.2346 cm^3
• Polarizability: 25.112051 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%