3-(2-phenylethyl)-1,2-oxazol-5-amine

• ChemBase ID: 263365
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1c(onc1CCc1ccccc1)N
• Canonical SMILES: Nc1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C11H12N2O/c12-11-8-10(13-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,12H2
• InChIKey: NZGZLQLPYDXMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(2-phenylethyl)-1,2-oxazol-5-amine
• Synonyms: 3-(2-phenylethyl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD10693655
• PubChem SID: 164319275
• PubChem CID: 43115680

CALCULATED PROPERTIES

• Acid pKa: 16.013865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.007679
• LogD (pH = 7.4): 2.0084255
• Log P: 2.008435
• Molar Refractivity: 55.3681 cm^3
• Polarizability: 20.56349 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.985

Product Information

• Purity: 95%