N,N-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase ID: 250705
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C1(Oc2c(NC1)cccc2)C(=O)N(C)C
• Canonical SMILES: O=C(C1CNc2c(O1)cccc2)N(C)C
• InChI: InChI=1S/C11H14N2O2/c1-13(2)11(14)10-7-12-8-5-3-4-6-9(8)15-10/h3-6,10,12H,7H2,1-2H3
• InChIKey: KALHIFMEVARQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08264944
• PubChem SID: 164306615
• PubChem CID: 16226800

CALCULATED PROPERTIES

• Acid pKa: 14.65476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42844358
• LogD (pH = 7.4): 0.44693586
• Log P: 0.44717684
• Molar Refractivity: 58.1915 cm^3
• Polarizability: 21.839258 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%