[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride

• ChemBase ID: 55511
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: n1c(noc1CN)C(C)C.Cl
• Canonical SMILES: NCc1onc(n1)C(C)C.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-4(2)6-8-5(3-7)10-9-6;/h4H,3,7H2,1-2H3;1H
• InChIKey: HSDXKDBBCZKHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: (3-isopropyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• Synonyms: 1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride; [(3-Isopropyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD09864217
• PubChem SID: 162060274
• PubChem CID: 53398850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8287548
• LogD (pH = 7.4): 0.606995
• Log P: 0.78977793
• Molar Refractivity: 38.3003 cm^3
• Polarizability: 14.278079 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H12ClN3O

DETAILS

Sigma Aldrich - CBR00748

Other Notes
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Legal Information
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