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

• ChemBase ID: 71635
• Molecular Formular: C4H8ClN3S
• Molecular Mass: 165.64442
• Monoisotopic Mass: 165.01274595
• SMILES: n1nc(sc1CN)C.Cl
• Canonical SMILES: Cc1nnc(s1)CN.Cl
• InChI: InChI=1S/C4H7N3S.ClH/c1-3-6-7-4(2-5)8-3;/h2,5H2,1H3;1H
• InChIKey: LJFOGPILZPMPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 784131-72-2
• MDL Number: MFCD10700263
• PubChem SID: 162037107
• PubChem CID: 11615231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.931558
• LogD (pH = 7.4): -1.3057548
• Log P: -0.9297085
• Molar Refractivity: 33.6303 cm^3
• Polarizability: 12.415443 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT