2-(5-methyl-1,3,4-thiadiazol-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 55475
• Molecular Formular: C5H10ClN3S
• Molecular Mass: 179.671
• Monoisotopic Mass: 179.02839602
• SMILES: s1c(nnc1CCN)C.Cl
• Canonical SMILES: Cc1nnc(s1)CCN.Cl
• InChI: InChI=1S/C5H9N3S.ClH/c1-4-7-8-5(9-4)2-3-6;/h2-3,6H2,1H3;1H
• InChIKey: LFTWVUIBQBBMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 847155-17-3
• MDL Number: MFCD16621756
• PubChem SID: 162060238
• PubChem CID: 53256583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6627097
• LogD (pH = 7.4): -2.6024783
• Log P: -0.69269574
• Molar Refractivity: 38.3297 cm^3
• Polarizability: 14.163719 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