(dimethyl-1,2-oxazol-4-yl)methanamine hydrochloride

• ChemBase ID: 33068
• Molecular Formular: C6H11ClN2O
• Molecular Mass: 162.61734
• Monoisotopic Mass: 162.05599066
• SMILES: c1(c(onc1C)C)CN.Cl
• Canonical SMILES: NCc1c(C)noc1C.Cl
• InChI: InChI=1S/C6H10N2O.ClH/c1-4-6(3-7)5(2)9-8-4;/h3,7H2,1-2H3;1H
• InChIKey: WDDUIFIYJWSIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-1,2-oxazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (dimethyl-1,2-oxazol-4-yl)methanamine hydrochloride
• Synonyms: 1-(3,5-Dimethylisoxazol-4-yl)methanamine hydrochloride; (3,5-Dimethylisoxazol-4-yl)methylamine hydrochloride; (3,5-dimethylisoxazol-4-yl)methanamine hydrochloride

Database IDs

• CAS Number: 131052-47-6
• MDL Number: MFCD11655667
• PubChem SID: 160996375
• PubChem CID: 45782704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9137564
• LogD (pH = 7.4): -1.3206989
• Log P: -0.20550886
• Molar Refractivity: 35.7146 cm^3
• Polarizability: 13.209991 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H11ClN2O

DETAILS

Sigma Aldrich - CBR01039

Analysis Note
may contain up to 1.5 eq HCl
Other Notes
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Legal Information
Product of ChemBridge Corp.