3-amino-1H-1,2,4-triazole-5-carboxylic acid hydrate

• ChemBase ID: 90730
• Molecular Formular: C3H6N4O3
• Molecular Mass: 146.10474
• Monoisotopic Mass: 146.04399007
• SMILES: [nH]1c(nc(n1)N)C(=O)O.O
• Canonical SMILES: Nc1nc([nH]n1)C(=O)O.O
• InChI: InChI=1S/C3H4N4O2.H2O/c4-3-5-1(2(8)9)6-7-3;/h(H,8,9)(H3,4,5,6,7);1H2
• InChIKey: AGJCUQSNRFXRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-1,2,4-triazole-5-carboxylic acid hydrate
• IUPAC Traditional name: 5-amino-2H-1,2,4-triazole-3-carboxylic acid hydrate
• Synonyms: 3-Amino-1,2,4-triazole-5-carboxylic acid hydrate; 3-Amino-5-carboxy-1H-1,2,4-triazole hydrate; 3-Amino-1H-1,2,4-triazole-5-carboxylic acid hydrate; 3-氨基-1,2,4-三唑-5-羧酸 水合物

Database IDs

• CAS Number: 304655-78-5
• EC Number: 222-868-1
• MDL Number: MFCD00149595; MFCD06795815
• Beilstein Number: 124734
• PubChem SID: 162077470; 24857017
• PubChem CID: 16211818

CALCULATED PROPERTIES

• Acid pKa: 3.834367
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1934505
• LogD (pH = 7.4): -3.7651803
• Log P: -0.524102
• Molar Refractivity: 30.2993 cm^3
• Polarizability: 10.006878 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 °C(lit.); 182°C; ca 182°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C3H4N4O2 · xH2O

DETAILS

Sigma Aldrich - 282073

Packaging
25 g in glass bottle