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

• ChemBase ID: 241633
• Molecular Formular: C3H5N3OS
• Molecular Mass: 131.1563
• Monoisotopic Mass: 131.0153328
• SMILES: s1c(nnc1CO)N
• Canonical SMILES: Nc1nnc(s1)CO
• InChI: InChI=1S/C3H5N3OS/c4-3-6-5-2(1-7)8-3/h7H,1H2,(H2,4,6)
• InChIKey: URCCVQJLYSKFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-1,3,4-thiadiazol-2-yl)methanol
• IUPAC Traditional name: (5-amino-1,3,4-thiadiazol-2-yl)methanol
• Synonyms: (5-amino-1,3,4-thiadiazol-2-yl)methanol

Database IDs

• MDL Number: MFCD12766834
• PubChem SID: 164297543
• PubChem CID: 11062424

CALCULATED PROPERTIES

• Acid pKa: 13.254299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0905691
• LogD (pH = 7.4): -1.090568
• Log P: -1.0905674
• Molar Refractivity: 31.7058 cm^3
• Polarizability: 11.014684 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -1.494

Product Information

• Purity: 95%