1-benzyl-1H-1,2,3-triazole-4,5-dicarboxylic acid

• ChemBase ID: 302087
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: c1ccc(cc1)Cn1c(c(nn1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1n(nnc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C11H9N3O4/c15-10(16)8-9(11(17)18)14(13-12-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
• InChIKey: IYYBUXUZYWGZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,2,3-triazole-4,5-dicarboxylic acid
• IUPAC Traditional name: 1-benzyl-1,2,3-triazole-4,5-dicarboxylic acid
• Synonyms: 1-Benzyl-1,2,3-triazole-4,5-dicarboxylic acid; 1-苄基-1,2,3-三唑-4,5-二羧酸

Database IDs

• CAS Number: 73953-89-6
• MDL Number: MFCD00043512
• Beilstein Number: 29417

CALCULATED PROPERTIES

• Acid pKa: 3.11685
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8895886
• LogD (pH = 7.4): -4.7811623
• Log P: 1.3657204
• Molar Refractivity: 71.9489 cm^3
• Polarizability: 22.4519 Å^3
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182°C

Safety Information

• RTECS: XZ4580000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%