1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 273636
• Molecular Formular: C14H21Cl2N3O2
• Molecular Mass: 334.24144
• Monoisotopic Mass: 333.10108229
• SMILES: N1(C(=O)CN2CCNCC2)c2c(OCC1)cccc2.Cl.Cl
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H19N3O2.2ClH/c18-14(11-16-7-5-15-6-8-16)17-9-10-19-13-4-2-1-3-12(13)17;;/h1-4,15H,5-11H2;2*1H
• InChIKey: ZISVWYHGUGBBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(piperazin-1-yl)ethanone dihydrochloride
• Synonyms: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD18785527
• PubChem SID: 164329546
• PubChem CID: 53522178

CALCULATED PROPERTIES

• Acid pKa: 17.486544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9185612
• LogD (pH = 7.4): -1.4176893
• Log P: 0.10139617
• Molar Refractivity: 72.7155 cm^3
• Polarizability: 28.529024 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%