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

• ChemBase ID: 13005
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: c1(c(nns1)C)C(=O)O
• Canonical SMILES: OC(=O)c1snnc1C
• InChI: InChI=1S/C4H4N2O2S/c1-2-3(4(7)8)9-6-5-2/h1H3,(H,7,8)
• InChIKey: NHHQOYLPBUYHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2,3-thiadiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-1,2,3-thiadiazole-5-carboxylic acid
• Synonyms: 4-Methyl-1,2,3-thiadiazole-5-carboxylic acid; 4-Methyl-1,2,3-thiadiazole-5-carboxylic acid; 4-甲基-1,2,3-噻二唑-5-羧酸

Database IDs

• CAS Number: 18212-21-0
• MDL Number: MFCD00173830
• PubChem SID: 160976312
• PubChem CID: 1381992

CALCULATED PROPERTIES

• Acid pKa: 2.887285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0808995
• LogD (pH = 7.4): -3.003179
• Log P: 0.48337594
• Molar Refractivity: 31.9878 cm^3
• Polarizability: 11.613427 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-173 °C (D); 178 - 180 °C; 184 - 185°C; 184-186°C
• Partition Coefficient: -0.245
• Hydrophobicity(logP): 0.116

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H4N2O2S

DETAILS

Sigma Aldrich - 703397

Packaging
1, 5 g in glass bottle