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CAS 163837-48-7 (S)-Cetirizine Dihydrochloride molecular structure lightbox
CAS RN: 163837-48-7

(S)-Cetirizine Dihydrochloride

  • Product code: SSC-071227
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 163837-48-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

163837-48-7 / 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride

Standard CAS: 163837-48-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163837-48-7
Multi CAS
No
Molecular Formula
C21H27Cl3N2O3
Molecular Weight
461.800000
Exact Mass
460.108726
SMILES
C1CN(CCN1CCOCC(=O)O)[C@@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
InChI
InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H/t21-;;/m0../s1
InChIKey
PGLIUCLTXOYQMV-FGJQBABTSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
120.7
TPSA
53.01

LogP / Solubility

WLOGP
3.99
MLOGP
3.54
XLogP3
3.99
Consensus LogP
3.84
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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