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CAS 1823362-29-3 Esketamine Hydrochloride EP Impurity B molecular structure lightbox
CAS RN: 1823362-29-3

Esketamine Hydrochloride EP Impurity B

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250328 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1823362-29-3
  • Purity/Analytical Methods: >99.0%
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1823362-29-3 / 2-(2-chlorophenyl)-2-hydroxycyclohexan-1-one

Standard CAS: 1823362-29-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1823362-29-3
Multi CAS
No
Molecular Formula
C12H13ClO2
Molecular Weight
224.680000
Exact Mass
224.060407
SMILES
C1CCC(C(=O)C1)(C2=CC=CC=C2Cl)O
InChI
InChI=1S/C12H13ClO2/c13-10-6-2-1-5-9(10)12(15)8-4-3-7-11(12)14/h1-2,5-6,15H,3-4,7-8H2
InChIKey
TXHGZWYEGMFTJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.82
TPSA
37.3

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
1.9
Consensus LogP
2.31
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website. H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501 P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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