2-methyl-6-(piperidine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride

• ChemBase ID: 268817
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: N1C(=O)C(Oc2c1cc(C(=O)C1CCNCC1)cc2)C.Cl
• Canonical SMILES: O=C1Nc2cc(ccc2OC1C)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C15H18N2O3.ClH/c1-9-15(19)17-12-8-11(2-3-13(12)20-9)14(18)10-4-6-16-7-5-10;/h2-3,8-10,16H,4-7H2,1H3,(H,17,19);1H
• InChIKey: HKIMZVHVAHPDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(piperidine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride
• IUPAC Traditional name: 2-methyl-6-(piperidine-4-carbonyl)-2,4-dihydro-1,4-benzoxazin-3-one hydrochloride
• Synonyms: 2-methyl-6-[(piperidin-4-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD16817437
• PubChem SID: 164324727
• PubChem CID: 47028799

CALCULATED PROPERTIES

• Acid pKa: 11.42482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2374225
• LogD (pH = 7.4): -1.5821475
• Log P: 0.80153644
• Molar Refractivity: 76.1534 cm^3
• Polarizability: 28.90625 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.9

Product Information

• Purity: 95%