2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione hydrobromide

• ChemBase ID: 105167
• Molecular Formular: C23H28BrN3O3
• Molecular Mass: 474.39072
• Monoisotopic Mass: 473.13140377
• SMILES: Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCCCN1C(=O)c2c(C1=O)cccc2.Br
• InChI: InChI=1S/C23H27N3O3.BrH/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28;/h2-5,8-11H,6-7,12-17H2,1H3;1H
• InChIKey: AXRUEPFPTQYHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione hydrobromide
• IUPAC Traditional name: 2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}isoindole-1,3-dione hydrobromide
• Synonyms: NAN-190 HYDROBROMIDE

Database IDs

• CAS Number: 115338-32-4
• PubChem SID: 162093286
• PubChem CID: 107966

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7249564
• LogD (pH = 7.4): 2.4746983
• Log P: 3.0936346
• Molar Refractivity: 114.752396 cm^3
• Polarizability: 42.910168 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158964

Hydrobromide
Purity: 98%
5-HT_1a antagonist.

REFERENCES

• Glennon, R.A., et al., J. Med. Chem. , 31 : 1968 (1988).
• Glennon, R.A., et al., Eur. J. Pharmacol. , 154 : 339 (1988).