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

• ChemBase ID: 42580
• Molecular Formular: C3H2N2O2S
• Molecular Mass: 130.12518
• Monoisotopic Mass: 129.98369831
• SMILES: c1(nnsc1)C(=O)O
• Canonical SMILES: OC(=O)c1csnn1
• InChI: InChI=1S/C3H2N2O2S/c6-3(7)2-1-8-5-4-2/h1H,(H,6,7)
• InChIKey: HJZYBDPHAHGHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-thiadiazole-4-carboxylic acid
• IUPAC Traditional name: 1,2,3-thiadiazole-4-carboxylic acid
• Synonyms: 1,2,3-Thiadiazole-4-carboxylic acid; 1,2,3-Thiadiazole-4-carboxylic acid; 4-Carboxy-1,2,3-thiadiazole; 1,2,3-噻二唑-4-羧酸

Database IDs

• CAS Number: 4100-13-4
• EC Number: 000-000-0
• MDL Number: MFCD00052099
• Beilstein Number: 113707
• PubChem SID: 162047343
• PubChem CID: 351418

CALCULATED PROPERTIES

• Acid pKa: 3.0113714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.846957
• LogD (pH = 7.4): -2.8678327
• Log P: 0.60541666
• Molar Refractivity: 27.2402 cm^3
• Polarizability: 9.897966 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-228°C; 227-228°C; 228 - 230°C; 230 - 232 °C; 230-232°C
• Hydrophobicity(logP): -0.083

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: >95%; 95%; 97%