(3-phenyl-1,2-oxazol-5-yl)methanamine hydrochloride

• ChemBase ID: 257540
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: n1c(cc(o1)CN)c1ccccc1.Cl
• Canonical SMILES: NCc1onc(c1)c1ccccc1.Cl
• InChI: InChI=1S/C10H10N2O.ClH/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8;/h1-6H,7,11H2;1H
• InChIKey: SBVZWCJQNGBAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1,2-oxazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-phenyl-1,2-oxazol-5-yl)methanamine hydrochloride
• Synonyms: (3-phenylisoxazol-5-yl)methylamine hydrochloride; [(3-phenyl-5-isoxazolyl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD11505483
• PubChem SID: 164313450
• PubChem CID: 42940952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74446595
• LogD (pH = 7.4): 0.92713565
• Log P: 1.4166365
• Molar Refractivity: 50.6151 cm^3
• Polarizability: 20.657572 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.171

Product Information

• Purity: 95%