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

• ChemBase ID: 257362
• Molecular Formular: C7H12ClN3O
• Molecular Mass: 189.64268
• Monoisotopic Mass: 189.0668897
• SMILES: c1(nc(on1)C)C1(N)CCC1.Cl
• Canonical SMILES: Cc1onc(n1)C1(N)CCC1.Cl
• InChI: InChI=1S/C7H11N3O.ClH/c1-5-9-6(10-11-5)7(8)3-2-4-7;/h2-4,8H2,1H3;1H
• InChIKey: NZZXCWFMKHBZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutan-1-amine hydrochloride
• Synonyms: 1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutanamine hydrochloride

Database IDs

• MDL Number: MFCD11505403
• PubChem SID: 164313272
• PubChem CID: 42959052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.799116
• LogD (pH = 7.4): -0.08471762
• Log P: 0.49332875
• Molar Refractivity: 40.9509 cm^3
• Polarizability: 15.394794 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.382

Product Information

• Purity: 95%