3-(2-chloroacetamido)naphthalene-2-carboxylic acid

• ChemBase ID: 251870
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(c(NC(=O)CCl)cc2c(c1)cccc2)C(=O)O
• Canonical SMILES: ClCC(=O)Nc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C13H10ClNO3/c14-7-12(16)15-11-6-9-4-2-1-3-8(9)5-10(11)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18)
• InChIKey: WLXLYMHAHDZFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)naphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-(2-chloroacetamido)naphthalene-2-carboxylic acid
• Synonyms: 3-(2-chloroacetamido)naphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12196998
• PubChem SID: 164307780
• PubChem CID: 45791353

CALCULATED PROPERTIES

• Acid pKa: 3.4685168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0234388
• LogD (pH = 7.4): -0.3391918
• Log P: 3.0453596
• Molar Refractivity: 69.3806 cm^3
• Polarizability: 26.864521 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 3.615

Product Information

• Purity: 95%