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

• ChemBase ID: 38152
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: o1c(C(N)c2ccccc2)nc(n1)C.Cl
• Canonical SMILES: Cc1noc(n1)C(c1ccccc1)N.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c1-7-12-10(14-13-7)9(11)8-5-3-2-4-6-8;/h2-6,9H,11H2,1H3;1H
• InChIKey: LKQJWHSDPZPIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1184984-85-7
• MDL Number: MFCD12028455
• PubChem SID: 161001459
• PubChem CID: 22592441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25478694
• LogD (pH = 7.4): 1.4206934
• Log P: 1.5046991
• Molar Refractivity: 53.4568 cm^3
• Polarizability: 20.154852 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%