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

• ChemBase ID: 145310
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: c1(c(nn[nH]1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nnc1C(=O)O
• InChI: InChI=1S/C4H3N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h(H,8,9)(H,10,11)(H,5,6,7)
• InChIKey: TZFOEYRGARRRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4546-95-6
• MDL Number: MFCD00005246
• PubChem SID: 24856343; 162239516
• PubChem CID: 256341

CALCULATED PROPERTIES

• Acid pKa: 2.8978379
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.5849705
• LogD (pH = 7.4): -5.367386
• Log P: -0.48242876
• Molar Refractivity: 32.1203 cm^3
• Polarizability: 11.408001 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C4H3N3O4

DETAILS

Sigma Aldrich - 269727

Packaging
250 mg in glass bottle