methyl 2-cyano-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

• ChemBase ID: 51358
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c12c(NCC(O1)C#N)cc(C(=O)OC)cc2OC
• Canonical SMILES: N#CC1CNc2c(O1)c(OC)cc(c2)C(=O)OC
• InChI: InChI=1S/C12H12N2O4/c1-16-10-4-7(12(15)17-2)3-9-11(10)18-8(5-13)6-14-9/h3-4,8,14H,6H2,1-2H3
• InChIKey: RXJTWAFCDQAWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
• IUPAC Traditional name: methyl 2-cyano-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
• Synonyms: Methyl 2-cyano-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate; 2-Cyano-3,4-dihydro-8-methoxy-6-(methoxycarbonyl)-2H-1,4-benzoxazine; Methyl 2-cyano-3,4-dihydro-8-methoxy-2H-1,4-benzoxazine-6-carboxylate 95+%

Database IDs

• MDL Number: MFCD16140358
• PubChem SID: 162056121
• PubChem CID: 49757524

CALCULATED PROPERTIES

• Acid pKa: 15.7723875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71018887
• LogD (pH = 7.4): 0.7105177
• Log P: 0.7105219
• Molar Refractivity: 64.0437 cm^3
• Polarizability: 23.81057 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: >95%