5-cyclopropyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 56233
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1nc(oc1N)C1CC1
• Canonical SMILES: Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C5H7N3O/c6-5-8-7-4(9-5)3-1-2-3/h3H,1-2H2,(H2,6,8)
• InChIKey: BXHGGEZILMHEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-1,3,4-oxadiazol-2-amine
• Synonyms: 5-Cyclopropyl-1,3,4-oxadiazol-2-amine; 5-Cyclopropyl-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 89179-60-2
• MDL Number: MFCD09041179
• PubChem SID: 162060996
• PubChem CID: 16767787

CALCULATED PROPERTIES

• Acid pKa: 12.863195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28713015
• LogD (pH = 7.4): -0.28713086
• Log P: -0.28712946
• Molar Refractivity: 32.9972 cm^3
• Polarizability: 11.389102 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Partition Coefficient: 0.913
• Hydrophobicity(logP): -0.72

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C5H7N3O

DETAILS

Sigma Aldrich - CBR00136

Other Notes
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Legal Information
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