4-amino-1,2,5-thiadiazole-3-carboxylic acid

• ChemBase ID: 12709
• Molecular Formular: C3H3N3O2S
• Molecular Mass: 145.13982
• Monoisotopic Mass: 144.99459735
• SMILES: c1(c(nsn1)C(=O)O)N
• Canonical SMILES: Nc1nsnc1C(=O)O
• InChI: InChI=1S/C3H3N3O2S/c4-2-1(3(7)8)5-9-6-2/h(H2,4,6)(H,7,8)
• InChIKey: OJMKAQZLZNNVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,2,5-thiadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-amino-1,2,5-thiadiazole-3-carboxylic acid
• Synonyms: 4-Amino-1,2,5-thiadiazole-3-carboxylic acid; 4-Amino-1,2,5-thiadiazole-3-carboxylic acid; 4-Amino-[1,2,5]thiadiazole-3-carboxylic acid; 4-氨基-1,2,5-噻二唑-3-羧酸

Database IDs

• CAS Number: 2829-58-5
• MDL Number: MFCD00718830
• PubChem SID: 160976016
• PubChem CID: 251763

CALCULATED PROPERTIES

• Acid pKa: 3.4032853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2709024
• LogD (pH = 7.4): -2.587719
• Log P: 0.8146623
• Molar Refractivity: 32.7323 cm^3
• Polarizability: 11.061017 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-220 °C

Safety Information

• Storage Warning: KEEP COLD, TOXIC, OXIDIZER
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C3H3N3O2S