{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 262126
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(cc(no1)CNC)c1occc1.Cl
• Canonical SMILES: CNCc1noc(c1)c1ccco1.Cl
• InChI: InChI=1S/C9H10N2O2.ClH/c1-10-6-7-5-9(13-11-7)8-3-2-4-12-8;/h2-5,10H,6H2,1H3;1H
• InChIKey: QJEWMPBNRAQXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}(methyl)amine hydrochloride
• Synonyms: {[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}(methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD12913079
• PubChem SID: 164318036
• PubChem CID: 45791981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9272598
• LogD (pH = 7.4): -0.1938332
• Log P: 0.6050851
• Molar Refractivity: 47.6304 cm^3
• Polarizability: 19.34919 Å^3
• Polar Surface Area: 51.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.973

Product Information

• Purity: 95%