methyl 2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

• ChemBase ID: 144759
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: Cc1ccc2c(c1)NC(=O)C(O2)CC(=O)OC
• Canonical SMILES: COC(=O)CC1Oc2ccc(cc2NC1=O)C
• InChI: InChI=1S/C12H13NO4/c1-7-3-4-9-8(5-7)13-12(15)10(17-9)6-11(14)16-2/h3-5,10H,6H2,1-2H3,(H,13,15)
• InChIKey: GSPIARUBRADJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(6-methyl-3-oxo-2,4-dihydro-1,4-benzoxazin-2-yl)acetate
• Synonyms: Methyl (6-methyl-2H-1,4-benzoxazin-3(4H)-one-2-yl)acetate; (6-甲基-2H-1,4-苯并噁嗪-3(4H)-酮-2-基)乙酸甲酯

Database IDs

• CAS Number: 104662-85-3
• MDL Number: MFCD03427108
• PubChem SID: 24879093; 162238971
• PubChem CID: 4430867

CALCULATED PROPERTIES

• Acid pKa: 11.525882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3408813
• LogD (pH = 7.4): 1.3408508
• Log P: 1.3408817
• Molar Refractivity: 61.1647 cm^3
• Polarizability: 23.263714 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167 °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): C12H13NO4

DETAILS

Sigma Aldrich - 550108

Packaging
5 g in glass bottle