(4-methyl-1,2,3-thiadiazol-5-yl)methanol

• ChemBase ID: 83610
• Molecular Formular: C4H6N2OS
• Molecular Mass: 130.16824
• Monoisotopic Mass: 130.02008382
• SMILES: n1nc(c(s1)CO)C
• Canonical SMILES: OCc1snnc1C
• InChI: InChI=1S/C4H6N2OS/c1-3-4(2-7)8-6-5-3/h7H,2H2,1H3
• InChIKey: MQLRVKHKJCRSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1,2,3-thiadiazol-5-yl)methanol
• IUPAC Traditional name: (4-methyl-1,2,3-thiadiazol-5-yl)methanol
• Synonyms: 5-Hydroxymethyl-4-methyl-1,2,3-thiadiazole; 4-Methyl-1,2,3-thiadiazole-5-methanol; (4-methyl-1,2,3-thiadiazol-5-yl)methanol; (4-Methyl-1,2,3-thiadiazol-5-yl)methanol; 5-(Hydroxymethyl)-4-methyl-1,2,3-thiadiazole; 4-甲基-1,2,3-噻二唑-5-甲醇

Database IDs

• CAS Number: 163008-86-4
• MDL Number: MFCD07371384
• PubChem SID: 162070727
• PubChem CID: 18411623

CALCULATED PROPERTIES

• Acid pKa: 13.201961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.058442496
• LogD (pH = 7.4): 0.058442563
• Log P: 0.05844326
• Molar Refractivity: 31.5475 cm^3
• Polarizability: 11.5874 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5525

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 99%