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

• ChemBase ID: 43994
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1cc2NCCOc2cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)NCCO2
• InChI: InChI=1S/C10H11NO3/c1-13-10(12)7-2-3-9-8(6-7)11-4-5-14-9/h2-3,6,11H,4-5H2,1H3
• InChIKey: CCROCSXSFACGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
• IUPAC Traditional name: methyl 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
• Synonyms: Methyl 3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylate; Methyl 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate; Methyl 3,4-dihydro-2H-benzo-[1,4]oxazine-6-carboxylate

Database IDs

• CAS Number: 758684-29-6
• MDL Number: MFCD08544342
• PubChem SID: 162048757
• PubChem CID: 16244461

CALCULATED PROPERTIES

• Acid pKa: 17.688784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1160046
• LogD (pH = 7.4): 1.1202503
• Log P: 1.1203047
• Molar Refractivity: 52.7713 cm^3
• Polarizability: 19.54426 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%