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

• ChemBase ID: 155453
• Molecular Formular: C23H28ClN3O3
• Molecular Mass: 429.93972
• Monoisotopic Mass: 429.18191945
• SMILES: COc1ccccc1N1CCN(CC1)CCCCN1C(=O)c2ccccc2C1=O.Cl
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCCCN1C(=O)c2c(C1=O)cccc2.Cl
• InChI: InChI=1S/C23H27N3O3.ClH/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: IAKUXYXEWKWYBQ-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 hydrochloride
• IUPAC Traditional name: 2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}isoindole-1,3-dione hydrochloride
• Synonyms: 1-(2-Methoxyphenyl)-4-[4-(2-phthalimido)butyl]piperazine hydrobromide; NAN-190 hydrobromide

Database IDs

• CAS Number: 115338-32-4
• MDL Number: MFCD00078590
• PubChem SID: 24278108; 162249591
• PubChem CID: 71312138

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: 114.7524 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

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-50
• Safety Statements: 26-36-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... HTR1A(3350)

Product Information

• Empirical Formula (Hill Notation): C23H27N3O3 · HBr

DETAILS

Sigma Aldrich - N3529

Biochem/physiol Actions
Potent 5-HT1A serotonin receptor antagonist active in the nM range.