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

• ChemBase ID: 55415
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: c1(cc(no1)CN)C1CC1.Cl
• Canonical SMILES: NCc1noc(c1)C1CC1.Cl
• InChI: InChI=1S/C7H10N2O.ClH/c8-4-6-3-7(10-9-6)5-1-2-5;/h3,5H,1-2,4,8H2;1H
• InChIKey: KESPLEVQOQAPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060817-49-3
• MDL Number: MFCD16039366
• PubChem SID: 162060178
• PubChem CID: 50998532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.31595
• LogD (pH = 7.4): -0.6312419
• Log P: 0.16836219
• Molar Refractivity: 37.7943 cm^3
• Polarizability: 14.402823 Å^3
• Polar Surface Area: 52.05 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): C7H11ClN2O

DETAILS

Sigma Aldrich - CBR00905

Other Notes
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Legal Information
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