3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-amine

• ChemBase ID: 248175
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c(noc1N)C1c2c(CCC1)cccc2
• Canonical SMILES: Nc1onc(n1)C1CCCc2c1cccc2
• InChI: InChI=1S/C12H13N3O/c13-12-14-11(15-16-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H2,13,14,15)
• InChIKey: VKXFWABQILNVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18302233
• PubChem SID: 164304085
• PubChem CID: 63250628

CALCULATED PROPERTIES

• Acid pKa: 11.761171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0051298
• LogD (pH = 7.4): 3.0051143
• Log P: 3.0051324
• Molar Refractivity: 62.6086 cm^3
• Polarizability: 22.646141 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.373

Product Information

• Purity: 95%