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

• ChemBase ID: 76225
• Molecular Formular: C9H10ClN3S
• Molecular Mass: 227.7138
• Monoisotopic Mass: 227.02839602
• SMILES: n1nc(cs1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)c1csnn1.Cl
• InChI: InChI=1S/C9H9N3S.ClH/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9;/h1-4,6H,5,10H2;1H
• InChIKey: WUUGGOQPXZDQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine hydrochloride
• Synonyms: 4-(1,2,3-thiadiazol-4-yl)benzylamine hydrochloride; 4-[4-(Aminomethyl)phenyl]-1,2,3-thiadiazole hydrochloride; 4-(1,2,3-Thiadiazol-4-yl)benzylamine hydrochloride 95%

Database IDs

• CAS Number: 175205-49-9
• MDL Number: MFCD02682075
• PubChem SID: 162041133
• PubChem CID: 2737287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2571431
• LogD (pH = 7.4): -0.24596682
• Log P: 1.7208276
• Molar Refractivity: 53.5936 cm^3
• Polarizability: 21.575205 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%