5-(cyclopentylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 117855
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: o1c(nnc1CC1CCCC1)N
• Canonical SMILES: Nc1nnc(o1)CC1CCCC1
• InChI: InChI=1S/C8H13N3O/c9-8-11-10-7(12-8)5-6-3-1-2-4-6/h6H,1-5H2,(H2,9,11)
• InChIKey: SFCHBJCTQQMHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1016707-50-8
• MDL Number: MFCD09813633
• PubChem SID: 162090150
• PubChem CID: 20112541

CALCULATED PROPERTIES

• Acid pKa: 12.930381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7906088
• LogD (pH = 7.4): 0.79060817
• Log P: 0.79060936
• Molar Refractivity: 46.7743 cm^3
• Polarizability: 16.855976 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Partition Coefficient: 2.227
• Hydrophobicity(logP): 1.077

Product Information

• Purity: 95%; 95+%