methyl 3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate

• ChemBase ID: 44048
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1cc2c(NCCO2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)OCCN2
• InChI: InChI=1S/C10H11NO3/c1-13-10(12)7-2-3-8-9(6-7)14-5-4-11-8/h2-3,6,11H,4-5H2,1H3
• InChIKey: QHAIQLAFSPRIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
• IUPAC Traditional name: methyl 3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
• Synonyms: Methyl 3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate; Methyl 3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxylate; 3,4-Dihydro-7-(methoxycarbonyl)-2H-1,4-benzoxazine; 3,4-Dihydro-7-(methoxycarbonyl)-2H-benzo[b][1,4]oxazine

Database IDs

• CAS Number: 142166-01-6
• MDL Number: MFCD11848180
• PubChem SID: 162048811
• PubChem CID: 18961793

CALCULATED PROPERTIES

• Acid pKa: 17.042213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1189408
• LogD (pH = 7.4): 1.1202875
• Log P: 1.1203047
• Molar Refractivity: 52.7713 cm^3
• Polarizability: 19.54407 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

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

Product Information

• Purity: >95%; 95+%