2-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 259094
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C1(C(=O)N2CCN(CC2)C)Oc2c(NC1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CNc2c(O1)cccc2
• InChI: InChI=1S/C14H19N3O2/c1-16-6-8-17(9-7-16)14(18)13-10-15-11-4-2-3-5-12(11)19-13/h2-5,13,15H,6-10H2,1H3
• InChIKey: SENKUVVGRGGATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 2-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 2-[(4-methylpiperazin-1-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD09950455
• PubChem SID: 164315004
• PubChem CID: 24710644

CALCULATED PROPERTIES

• Acid pKa: 14.576699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0329294
• LogD (pH = 7.4): 0.19836363
• Log P: 0.2942964
• Molar Refractivity: 74.2416 cm^3
• Polarizability: 28.159029 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.687

Product Information

• Purity: 95%