4-(1,2,4-oxadiazol-5-yl)cyclohexan-1-amine hydrochloride

• ChemBase ID: 236649
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: n1c(onc1)C1CCC(N)CC1.Cl
• Canonical SMILES: NC1CCC(CC1)c1ncno1.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c9-7-3-1-6(2-4-7)8-10-5-11-12-8;/h5-7H,1-4,9H2;1H
• InChIKey: ZTWZLUUTZCTIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369829
• PubChem SID: 164292559
• PubChem CID: 71755753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6336973
• LogD (pH = 7.4): -2.3482642
• Log P: 0.3942382
• Molar Refractivity: 45.644 cm^3
• Polarizability: 17.227352 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.103

Product Information

• Purity: 95%