methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

• ChemBase ID: 123014
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1C(=O)C(Oc2c1cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CC1Oc2ccccc2NC1=O
• InChI: InChI=1S/C11H11NO4/c1-15-10(13)6-9-11(14)12-7-4-2-3-5-8(7)16-9/h2-5,9H,6H2,1H3,(H,12,14)
• InChIKey: ZXHVFOBSOSTVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(3-oxo-2,4-dihydro-1,4-benzoxazin-2-yl)acetate
• Synonyms: methyl (3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate; Methyl (2H-1,4-benzoxazin-3(4H)-one-2-yl) acetate; methyl 2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)acetate; (2H-1,4-苯并噁嗪-3(4H)-酮-2-基)乙酸甲酯

Database IDs

• CAS Number: 73219-44-0
• MDL Number: MFCD03427107
• PubChem SID: 24879091; 162217367
• PubChem CID: 4428325

CALCULATED PROPERTIES

• Acid pKa: 11.524481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82745993
• LogD (pH = 7.4): 0.82742935
• Log P: 0.82746035
• Molar Refractivity: 56.1235 cm^3
• Polarizability: 21.509392 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-147 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H11NO4