5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116231
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: o1c(nnc1N)c1cc2c(cc1)CCCC2
• Canonical SMILES: Nc1nnc(o1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C12H13N3O/c13-12-15-14-11(16-12)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H2,13,15)
• InChIKey: UBAJJOROZBBPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1105194-40-8
• MDL Number: MFCD11986732
• PubChem SID: 162101492
• PubChem CID: 33678247

CALCULATED PROPERTIES

• Acid pKa: 12.95981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2870338
• LogD (pH = 7.4): 2.2870328
• Log P: 2.287034
• Molar Refractivity: 73.7411 cm^3
• Polarizability: 23.327366 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.31

Product Information

• Purity: 95+%