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

• ChemBase ID: 250280
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C1(Oc2c(NC1)cccc2)C(=O)N(CC)CC.Cl
• Canonical SMILES: CCN(C(=O)C1CNc2c(O1)cccc2)CC.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-3-15(4-2)13(16)12-9-14-10-7-5-6-8-11(10)17-12;/h5-8,12,14H,3-4,9H2,1-2H3;1H
• InChIKey: NETYKMWKIXQCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08264946
• PubChem SID: 164306190
• PubChem CID: 16315602

CALCULATED PROPERTIES

• Acid pKa: 14.6027775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1425767
• LogD (pH = 7.4): 1.1605586
• Log P: 1.1607927
• Molar Refractivity: 67.6887 cm^3
• Polarizability: 25.516306 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%
• Salt Data: HCl