methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine hydrochloride

• ChemBase ID: 17227
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: n1nc(oc1c1ccccc1)CNC.Cl
• Canonical SMILES: CNCc1nnc(o1)c1ccccc1.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c1-11-7-9-12-13-10(14-9)8-5-3-2-4-6-8;/h2-6,11H,7H2,1H3;1H
• InChIKey: VMTRWBPIDRYMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 880361-90-0
• MDL Number: MFCD06738853
• PubChem SID: 160980534
• PubChem CID: 44118451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3558649
• LogD (pH = 7.4): 0.26522696
• Log P: 0.6109711
• Molar Refractivity: 64.6602 cm^3
• Polarizability: 20.922108 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%