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

• ChemBase ID: 297736
• Molecular Formular: C9H10ClN3O
• Molecular Mass: 211.6482
• Monoisotopic Mass: 211.05123964
• SMILES: c1ccc(cc1)c1nnc(o1)CN.Cl
• Canonical SMILES: NCc1nnc(o1)c1ccccc1.Cl
• InChI: InChI=1S/C9H9N3O.ClH/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7;/h1-5H,6,10H2;1H
• InChIKey: MFFARWJMWVFLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenyl-1,3,4-oxadiazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-phenyl-1,3,4-oxadiazol-2-yl)methanamine hydrochloride
• Synonyms: 5-Phenyl-1,3,4-oxadiazole-2-methylamine hydrochloride; 5-苯基-1,3,4-恶二唑基-2-甲基胺盐酸盐

Database IDs

• CAS Number: 1187931-09-4
• MDL Number: MFCD09028173
• PubChem SID: 180683267
• PubChem CID: 53444358

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4983089
• LogD (pH = 7.4): -0.028825123
• Log P: 0.17839068
• Molar Refractivity: 59.8856 cm^3
• Polarizability: 19.079714 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%