1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine hydrochloride

• ChemBase ID: 269444
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: n1c(onc1C1CC1)C(N)C(C)C.Cl
• Canonical SMILES: NC(c1onc(n1)C1CC1)C(C)C.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-5(2)7(10)9-11-8(12-13-9)6-3-4-6;/h5-7H,3-4,10H2,1-2H3;1H
• InChIKey: FGKLAPVZQLMLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990636
• PubChem SID: 164325354
• PubChem CID: 50988075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27488533
• LogD (pH = 7.4): 1.3557497
• Log P: 1.717949
• Molar Refractivity: 49.9876 cm^3
• Polarizability: 19.058292 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.396

Product Information

• Purity: 95%