N-ethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide hydrochloride

• ChemBase ID: 251355
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C1(Oc2c(NC1)cccc2)C(=O)NCC.Cl
• Canonical SMILES: CCNC(=O)C1CNc2c(O1)cccc2.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c1-2-12-11(14)10-7-13-8-5-3-4-6-9(8)15-10;/h3-6,10,13H,2,7H2,1H3,(H,12,14);1H
• InChIKey: ARNNXASNWHOVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-ethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide hydrochloride
• Synonyms: N-ethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide hydrochloride

Database IDs

• CAS Number: 91180-98-2
• MDL Number: MFCD08264945
• PubChem SID: 164307265
• PubChem CID: 16336504

CALCULATED PROPERTIES

• Acid pKa: 14.607892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5629267
• LogD (pH = 7.4): 0.58008546
• Log P: 0.58030874
• Molar Refractivity: 58.0434 cm^3
• Polarizability: 21.839258 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.003

Product Information

• Purity: 95%
• Salt Data: HCl