methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amine hydrochloride

• ChemBase ID: 51094
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: c1(cc(no1)CNC)c1ccccc1.Cl
• Canonical SMILES: CNCc1noc(c1)c1ccccc1.Cl
• InChI: InChI=1S/C11H12N2O.ClH/c1-12-8-10-7-11(14-13-10)9-5-3-2-4-6-9;/h2-7,12H,8H2,1H3;1H
• InChIKey: IQAKKFFFHDBEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amine hydrochloride
• Synonyms: N-Methyl-1-(5-phenyl-3-isoxazolyl)methanamine hydrochloride; METHYL-(5-PHENYL-ISOXAZOL-3-YLMETHYL)-AMINE HYDROCHLORIDE

Database IDs

• CAS Number: 852227-91-9
• MDL Number: MFCD06738876
• PubChem SID: 162055857
• PubChem CID: 45382080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0211233
• LogD (pH = 7.4): 0.71021277
• Log P: 1.5448384
• Molar Refractivity: 55.2395 cm^3
• Polarizability: 22.507723 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%