methyl 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate hydrochloride

• ChemBase ID: 243250
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1(c2c(NCCO2)ccc1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cccc2c1OCCN2.Cl
• InChI: InChI=1S/C10H11NO3.ClH/c1-13-10(12)7-3-2-4-8-9(7)14-6-5-11-8;/h2-4,11H,5-6H2,1H3;1H
• InChIKey: FEIWFQAVAJMOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate hydrochloride
• Synonyms: methyl 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD09026850
• PubChem SID: 164299160
• PubChem CID: 53302188

CALCULATED PROPERTIES

• Acid pKa: 17.867447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1145604
• LogD (pH = 7.4): 1.1202319
• Log P: 1.1203047
• Molar Refractivity: 52.7713 cm^3
• Polarizability: 19.546898 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.137

Product Information

• Purity: 95%