2-(thiophen-2-yl)-4H-3,1-benzoxazin-4-one

• ChemBase ID: 44287
• Molecular Formular: C12H7NO2S
• Molecular Mass: 229.25448
• Monoisotopic Mass: 229.01974947
• SMILES: c1(nc2c(c(=O)o1)cccc2)c1sccc1
• Canonical SMILES: O=c1oc(nc2c1cccc2)c1cccs1
• InChI: InChI=1S/C12H7NO2S/c14-12-8-4-1-2-5-9(8)13-11(15-12)10-6-3-7-16-10/h1-7H
• InChIKey: VGHJEBXWEGFRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-(thiophen-2-yl)-3,1-benzoxazin-4-one
• Synonyms: 2-(2-Thienyl)-4H-3,1-benzoxazin-4-one; 2-Thien-2-yl-4H-3,1-benzoxazin-4-one

Database IDs

• CAS Number: 26060-06-0
• MDL Number: MFCD00116094
• PubChem SID: 162049050
• PubChem CID: 670694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.269657
• LogD (pH = 7.4): 3.269657
• Log P: 3.269657
• Molar Refractivity: 63.0005 cm^3
• Polarizability: 22.982752 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 143 °C; 142-143°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%