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

• ChemBase ID: 55171
• Molecular Formular: C6H10ClN3O
• Molecular Mass: 175.6161
• Monoisotopic Mass: 175.05123964
• SMILES: o1nc(nc1C1CC1)CN.Cl
• Canonical SMILES: NCc1noc(n1)C1CC1.Cl
• InChI: InChI=1S/C6H9N3O.ClH/c7-3-5-8-6(10-9-5)4-1-2-4;/h4H,1-3,7H2;1H
• InChIKey: KBQVOEOUNQLWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864586
• PubChem SID: 162059934
• PubChem CID: 56773494

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

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.841

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%