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

• ChemBase ID: 276609
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: o1c(nnc1CC1CC1)N
• Canonical SMILES: Nc1nnc(o1)CC1CC1
• InChI: InChI=1S/C6H9N3O/c7-6-9-8-5(10-6)3-4-1-2-4/h4H,1-3H2,(H2,7,9)
• InChIKey: LDDPQJLKSWPWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16665522
• PubChem SID: 164332519
• PubChem CID: 22661077

CALCULATED PROPERTIES

• Acid pKa: 12.930379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09852849
• LogD (pH = 7.4): -0.09852918
• Log P: -0.098527975
• Molar Refractivity: 37.5723 cm^3
• Polarizability: 13.206227 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -0.041

Product Information

• Purity: 95%