1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine hydrochloride

• ChemBase ID: 55355
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: n1c(onc1C)C(N)CC.Cl
• Canonical SMILES: CCC(c1onc(n1)C)N.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-3-5(7)6-8-4(2)9-10-6;/h5H,3,7H2,1-2H3;1H
• InChIKey: ASKCEVOQIWJHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1018475-23-4
• MDL Number: MFCD16038571
• PubChem SID: 162060118
• PubChem CID: 50998509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2956662
• LogD (pH = 7.4): 0.3033527
• Log P: 0.6218513
• Molar Refractivity: 38.1168 cm^3
• Polarizability: 14.278346 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false