[4-(3-amino-1,2,4-thiadiazol-5-yl)-2-(hydroxymethyl)phenyl]methanol

• ChemBase ID: 297245
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1cc(c(cc1c1nc(ns1)N)CO)CO
• Canonical SMILES: OCc1cc(ccc1CO)c1snc(n1)N
• InChI: InChI=1S/C10H11N3O2S/c11-10-12-9(16-13-10)6-1-2-7(4-14)8(3-6)5-15/h1-3,14-15H,4-5H2,(H2,11,13)
• InChIKey: QHRKPXIKJYTEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-amino-1,2,4-thiadiazol-5-yl)-2-(hydroxymethyl)phenyl]methanol
• IUPAC Traditional name: [4-(3-amino-1,2,4-thiadiazol-5-yl)-2-(hydroxymethyl)phenyl]methanol
• Synonyms: 5-(3,4-Dimethoxyphenyl)-1,2,4-thiadiazol-3-amine; 3-Amino-5-(3,4-dimethoxyphenyl)-1,2,4-thiadiazole

Database IDs

• CAS Number: 1086385-71-8
• MDL Number: MFCD11655557
• PubChem SID: 180682776
• PubChem CID: 73995165

CALCULATED PROPERTIES

• Acid pKa: 14.179088
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.67283535
• LogD (pH = 7.4): 0.6729736
• Log P: 0.67297536
• Molar Refractivity: 74.4595 cm^3
• Polarizability: 23.587765 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%