(5-ethyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride

• ChemBase ID: 55345
• Molecular Formular: C5H10ClN3S
• Molecular Mass: 179.671
• Monoisotopic Mass: 179.02839602
• SMILES: n1nc(sc1CC)CN.Cl
• Canonical SMILES: CCc1nnc(s1)CN.Cl
• InChI: InChI=1S/C5H9N3S.ClH/c1-2-4-7-8-5(3-6)9-4;/h2-3,6H2,1H3;1H
• InChIKey: RPAUQWMGQNPJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-ethyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride
• Synonyms: [(5-Ethyl-1,3,4-thiadiazol-2-yl)methyl]amine hydrochloride

Database IDs

• CAS Number: 1126637-93-1
• MDL Number: MFCD16039367
• PubChem SID: 162060108
• PubChem CID: 50998533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2192554
• LogD (pH = 7.4): -0.5977012
• Log P: -0.22917263
• Molar Refractivity: 38.2572 cm^3
• Polarizability: 14.242397 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false