4-[5-(propan-2-yl)-1,3-oxazol-2-yl]aniline hydrochloride

• ChemBase ID: 275915
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: c1(ncc(o1)C(C)C)c1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)c1ncc(o1)C(C)C.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c1-8(2)11-7-14-12(15-11)9-3-5-10(13)6-4-9;/h3-8H,13H2,1-2H3;1H
• InChIKey: KDIWIRHFJDQHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(propan-2-yl)-1,3-oxazol-2-yl]aniline hydrochloride
• IUPAC Traditional name: 4-(5-isopropyl-1,3-oxazol-2-yl)aniline hydrochloride
• Synonyms: 4-[5-(propan-2-yl)-1,3-oxazol-2-yl]aniline hydrochloride

Database IDs

• MDL Number: MFCD19381980
• PubChem SID: 164331825
• PubChem CID: 54593923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1969085
• LogD (pH = 7.4): 2.1980238
• Log P: 2.198038
• Molar Refractivity: 70.7147 cm^3
• Polarizability: 23.170153 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%