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

• ChemBase ID: 238651
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: C1(Oc2c(NC1)cccc2)C(=O)N.Cl
• Canonical SMILES: NC(=O)C1CNc2c(O1)cccc2.Cl
• InChI: InChI=1S/C9H10N2O2.ClH/c10-9(12)8-5-11-6-3-1-2-4-7(6)13-8;/h1-4,8,11H,5H2,(H2,10,12);1H
• InChIKey: FPNJLZOCNCWKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13582-93-9
• MDL Number: MFCD08447162
• PubChem SID: 164294561
• PubChem CID: 43810424

CALCULATED PROPERTIES

• Acid pKa: 14.813856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.017809745
• LogD (pH = 7.4): -4.0183414E-4
• Log P: -1.7528333E-4
• Molar Refractivity: 48.3981 cm^3
• Polarizability: 18.16801 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.125

Product Information

• Purity: 95%
• Salt Data: HCl