ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

• ChemBase ID: 37961
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(c(nns1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1snnc1C
• InChI: InChI=1S/C6H8N2O2S/c1-3-10-6(9)5-4(2)7-8-11-5/h3H2,1-2H3
• InChIKey: AHPXTXGCMLOXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
• Synonyms: Ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate; Ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate; 4-Methyl-1,2,3-thiadiazole-5-carboxylic acid ethyl ester; 5-(Ethoxycarbonyl)-4-methyl-1,2,3-thiadiazole; 4-甲基-1,2,3-噻重氮-5-羧酸乙酯; 4-甲基-1,2,3-噻二唑-5-甲酸乙酯

Database IDs

• CAS Number: 18212-20-9
• MDL Number: MFCD00052549
• Beilstein Number: 609140
• PubChem SID: 161001268; 24879059
• PubChem CID: 2758878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1860778
• LogD (pH = 7.4): 1.186078
• Log P: 1.186078
• Molar Refractivity: 41.5055 cm^3
• Polarizability: 15.445082 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101 °C @ 8mm Hg; 117-118°C/15mm; 117-118°C/15mm
• Density: 1.265; 1.265 g/mL at 25 °C(lit.)
• Refractive Index: 1.5040; n20/D 1.5050(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H8N2O2S

DETAILS

Sigma Aldrich - 549126

Packaging
1, 5 g in glass bottle