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

• ChemBase ID: 250278
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C1(Oc2c(NC1)cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)C1CNc2c(O1)cccc2
• InChI: InChI=1S/C10H12N2O2/c1-11-10(13)9-6-12-7-4-2-3-5-8(7)14-9/h2-5,9,12H,6H2,1H3,(H,11,13)
• InChIKey: FRXGPQDQIXIIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91842-95-4
• MDL Number: MFCD07343897
• PubChem SID: 164306188
• PubChem CID: 10607761

CALCULATED PROPERTIES

• Acid pKa: 14.633807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20547998
• LogD (pH = 7.4): 0.22326915
• Log P: 0.22350079
• Molar Refractivity: 53.2948 cm^3
• Polarizability: 20.002739 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%