![CAS 113740-61-7 iperazineacetic acid, 4-[(4- chlorophenyl)phenylMethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113740-61-7.gif)
CAS RN: 113740-61-7
iperazineacetic acid, 4-[(4- chlorophenyl)phenylMethyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260209 | 20mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS113740-61-7
- Purity/Analytical Methods: >99.0%
113740-61-7 / 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid
Cetirizine acetic acid | 2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)acetic acid | Cetirizine Impurity B
Basic Information
CAS
113740-61-7
Multi CAS
No
Molecular Formula
C19H21ClN2O2
Molecular Weight
344.800000
Exact Mass
344.129156
SMILES
C1CN(CCN1CC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H21ClN2O2/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24/h1-9,19H,10-14H2,(H,23,24)
InChIKey
NBQBQRKLQXVPIS-UHFFFAOYSA-N
Synonyms
Cetirizine acetic acid
2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)acetic acid
Cetirizine Impurity B
8AO4AEB0V4
De(carboxymethoxy) Cetirizine Acetic Acid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.39
TPSA
43.78
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
1.2
Consensus LogP
2.37
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
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
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Health Hazard
Environmental Hazard
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P337+P317, P362+P364, P391, P403+P233, P405, and P501
P264, P270, P273, P301+P317, P330, P391, and P501
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