(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine

• ChemBase ID: 143941
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: C1CC1c1nc(no1)CN
• Canonical SMILES: NCc1noc(n1)C1CC1
• InChI: InChI=1S/C6H9N3O/c7-3-5-8-6(10-9-5)4-1-2-4/h4H,1-3,7H2
• InChIKey: OHHMKIRNPAHPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine
• IUPAC Traditional name: (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine
• Synonyms: 1-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine; 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine

Database IDs

• CAS Number: 1082420-52-7
• MDL Number: MFCD09971289
• PubChem SID: 162238158
• PubChem CID: 28064907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6326069
• LogD (pH = 7.4): -0.018630797
• Log P: 0.31934363
• Molar Refractivity: 36.4981 cm^3
• Polarizability: 13.567338 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H9N3O

DETAILS

Sigma Aldrich - CBR00059

Other Notes
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Legal Information
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