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

• ChemBase ID: 238234
• Molecular Formular: C9H10ClN3S
• Molecular Mass: 227.7138
• Monoisotopic Mass: 227.02839602
• SMILES: n1c(sc(n1)CN)c1ccccc1.Cl
• Canonical SMILES: NCc1nnc(s1)c1ccccc1.Cl
• InChI: InChI=1S/C9H9N3S.ClH/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7;/h1-5H,6,10H2;1H
• InChIKey: BSFKTKMNWYASNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-phenyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride
• Synonyms: (5-phenyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11841161
• PubChem SID: 164294144
• PubChem CID: 71756124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9589515
• LogD (pH = 7.4): 0.6395474
• Log P: 0.971997
• Molar Refractivity: 64.2912 cm^3
• Polarizability: 20.886131 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.446

Product Information

• Purity: 95%