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

• ChemBase ID: 40411
• Molecular Formular: C11H7Cl2N3O4
• Molecular Mass: 316.09698
• Monoisotopic Mass: 314.98136108
• SMILES: c1(n(nnc1C(=O)O)c1c(cc(cc1)Cl)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(nnn1c1ccc(cc1Cl)Cl)C(=O)O
• InChI: InChI=1S/C11H7Cl2N3O4/c12-5-1-2-7(6(13)3-5)16-8(4-9(17)18)10(11(19)20)14-15-16/h1-3H,4H2,(H,17,18)(H,19,20)
• InChIKey: VPRZFSVIRGBGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00127287
• PubChem SID: 162045174
• PubChem CID: 2763477

CALCULATED PROPERTIES

• Acid pKa: 2.8145213
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.159937
• LogD (pH = 7.4): -4.411604
• Log P: 2.4874604
• Molar Refractivity: 70.4556 cm^3
• Polarizability: 27.08846 Å^3
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%