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

• ChemBase ID: 34510
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: o1nc(nc1CN)C1CCCCC1.Cl
• Canonical SMILES: NCc1onc(n1)C1CCCCC1.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7;/h7H,1-6,10H2;1H
• InChIKey: CVCUQGZIOLUFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyclohexyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-cyclohexyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• Synonyms: (3-Cyclohexyl-1,2,4-oxadiazol-5-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD12027095
• PubChem SID: 160997817
• PubChem CID: 46736956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03799489
• LogD (pH = 7.4): 1.3974502
• Log P: 1.5800612
• Molar Refractivity: 50.3011 cm^3
• Polarizability: 19.058508 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