2-(2-chloroacetamido)-3-methylbenzoic acid

• ChemBase ID: 251873
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c1(c(NC(=O)CCl)c(ccc1)C)C(=O)O
• Canonical SMILES: ClCC(=O)Nc1c(C)cccc1C(=O)O
• InChI: InChI=1S/C10H10ClNO3/c1-6-3-2-4-7(10(14)15)9(6)12-8(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: BOTBQDIFXCKZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-3-methylbenzoic acid
• IUPAC Traditional name: 2-(2-chloroacetamido)-3-methylbenzoic acid
• Synonyms: 2-[(chloroacetyl)amino]-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD09040370
• PubChem SID: 164307783
• PubChem CID: 10775690

CALCULATED PROPERTIES

• Acid pKa: 3.5626764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6379608
• LogD (pH = 7.4): -0.7863988
• Log P: 2.5693042
• Molar Refractivity: 57.9716 cm^3
• Polarizability: 21.22202 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%