(2E)-1-(1,3-benzoxazol-7-yl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 42784
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c2ocnc2ccc1)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cccc2c1ocn2)C
• InChI: InChI=1S/C12H12N2O2/c1-14(2)7-6-11(15)9-4-3-5-10-12(9)16-8-13-10/h3-8H,1-2H3/b7-6+
• InChIKey: VSWRYUOWTBLHIN-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(1,3-benzoxazol-7-yl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(1,3-benzoxazol-7-yl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: 1-(1,3-Benzoxazol-7-yl)-3-(dimethylamino)-2-propen-1-one

Database IDs

• MDL Number: MFCD09152708
• PubChem SID: 162047547
• PubChem CID: 24213753

CALCULATED PROPERTIES

• Acid pKa: 16.388008
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6225192
• LogD (pH = 7.4): 1.2058587
• Log P: 1.2218409
• Molar Refractivity: 61.4781 cm^3
• Polarizability: 23.985718 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%