5-(carboxymethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 40961
• Molecular Formular: C11H8ClN3O4
• Molecular Mass: 281.65192
• Monoisotopic Mass: 281.02033343
• SMILES: c1(c(nnn1c1ccc(cc1)Cl)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(nnn1c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C11H8ClN3O4/c12-6-1-3-7(4-2-6)15-8(5-9(16)17)10(11(18)19)13-14-15/h1-4H,5H2,(H,16,17)(H,18,19)
• InChIKey: OPKIWJQMZPREEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(carboxymethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-(carboxymethyl)-1-(4-chlorophenyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-(Carboxymethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD05021854
• PubChem SID: 162045724
• PubChem CID: 2763731

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.8404145
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.683672
• LogD (pH = 7.4): -4.996068
• Log P: 1.8834158
• Molar Refractivity: 65.6508 cm^3
• Polarizability: 25.10365 Å^3
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 188 - 189 °C; 188-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%