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

• ChemBase ID: 274392
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: n1c(noc1C1CC1)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1noc(n1)C1CC1)c1ccccc1.Cl
• InChI: InChI=1S/C12H13N3O.ClH/c13-10(8-4-2-1-3-5-8)11-14-12(16-15-11)9-6-7-9;/h1-5,9-10H,6-7,13H2;1H
• InChIKey: GRVMESQSBHHRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838799
• PubChem SID: 164330302
• PubChem CID: 54593147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63873994
• LogD (pH = 7.4): 2.0502048
• Log P: 2.2198963
• Molar Refractivity: 60.856 cm^3
• Polarizability: 23.108416 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%