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CAS 122892-31-3 Itopride Hydrochloride molecular structure lightbox
CAS RN: 122892-31-3

Itopride Hydrochloride

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260211 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260123 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
  • Product code: ICTI0948
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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122892-31-3 / N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide;hydrochloride

Standard CAS: 122892-31-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
122892-31-3
Multi CAS
No
Molecular Formula
C20H27ClN2O4
Molecular Weight
394.900000
Exact Mass
394.165935
SMILES
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC.Cl
InChI
InChI=1S/C20H26N2O4.ClH/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4;/h5-10,13H,11-12,14H2,1-4H3,(H,21,23);1H
InChIKey
ZTOUXLLIPWWHSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
108.46
TPSA
60.03

LogP / Solubility

WLOGP
3
MLOGP
2.66
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (97.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (92.9%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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