(3-methyl-1,2-oxazol-5-yl)methanamine

• ChemBase ID: 24553
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1oc(cc1C)CN
• Canonical SMILES: Cc1cc(on1)CN
• InChI: InChI=1S/C5H8N2O/c1-4-2-5(3-6)8-7-4/h2H,3,6H2,1H3
• InChIKey: JKVMPILAJBLISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1,2-oxazol-5-yl)methanamine
• IUPAC Traditional name: (3-methyl-1,2-oxazol-5-yl)methanamine
• Synonyms: (3-methyl-1,2-oxazol-5-yl)methanamine; 1-(3-methyl-5-isoxazolyl)methanamine; 1-(3-Methylisoxazol-5-yl)methanamine; (3-methylisoxazol-5-ylmethyl)amine; (3-Methylisoxazol-5-yl)methylamine; C-(3-Methyl-isoxazol-5-yl)-methylamine

Database IDs

• CAS Number: 154016-55-4
• MDL Number: MFCD06738858
• PubChem SID: 160987860
• PubChem CID: 16481072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6760468
• LogD (pH = 7.4): -0.9984169
• Log P: -0.48506907
• Molar Refractivity: 30.4424 cm^3
• Polarizability: 11.45233 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.658

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C5H8N2O

DETAILS

Sigma Aldrich - CBR00041

Other Notes
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Legal Information
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