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

• ChemBase ID: 143862
• Molecular Formular: C6H10ClN3O
• Molecular Mass: 175.6161
• Monoisotopic Mass: 175.05123964
• SMILES: C1CC1c1nc(on1)CN.Cl
• Canonical SMILES: NCc1onc(n1)C1CC1.Cl
• InChI: InChI=1S/C6H9N3O.ClH/c7-3-5-8-6(9-10-5)4-1-2-4;/h4H,1-3,7H2;1H
• InChIKey: IWKFXIXPDYIQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196225
• PubChem SID: 162238079
• PubChem CID: 45792470

CALCULATED PROPERTIES

• Polarizability: 13.566991 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2987089
• LogD (pH = 7.4): 0.13673386
• Log P: 0.31934363
• Molar Refractivity: 36.4981 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.841

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H10ClN3O

DETAILS

Sigma Aldrich - CBR00843

Other Notes
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Legal Information
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