[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanamine hydrochloride

• ChemBase ID: 38012
• Molecular Formular: C10H10Cl2N2O
• Molecular Mass: 245.1052
• Monoisotopic Mass: 244.01701831
• SMILES: c1(cc(no1)CN)c1c(Cl)cccc1.Cl
• Canonical SMILES: NCc1noc(c1)c1ccccc1Cl.Cl
• InChI: InChI=1S/C10H9ClN2O.ClH/c11-9-4-2-1-3-8(9)10-5-7(6-12)13-14-10;/h1-5H,6,12H2;1H
• InChIKey: WZZSRYJJKIDOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028411
• PubChem SID: 161001319
• PubChem CID: 46737047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74080753
• LogD (pH = 7.4): 0.94793177
• Log P: 1.7163028
• Molar Refractivity: 55.2697 cm^3
• Polarizability: 22.506884 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