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CAS 121524-09-2 SR 58611A molecular structure lightbox
CAS RN: 121524-09-2

SR 58611A

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Batchno.20251222 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS121524-09-2
  • Purity/Analytical Methods: >99.0%
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121524-09-2 / ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride

Standard CAS: 121524-09-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121524-09-2
Multi CAS
No
Molecular Formula
C22H27Cl2NO4
Molecular Weight
440.400000
Exact Mass
439.131714
SMILES
CCOC(=O)COC1=CC2=C(CC[C@@H](C2)NC[C@@H](C3=CC(=CC=C3)Cl)O)C=C1.Cl
InChI
InChI=1S/C22H26ClNO4.ClH/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16;/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3;1H/t19-,21-;/m0./s1
InChIKey
NQIZCDQCNYCVAS-RQBPZYBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.05
TPSA
67.79

LogP / Solubility

WLOGP
3.88
MLOGP
3.45
XLogP3
3.88
Consensus LogP
3.74
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.71
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)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (97.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (97.4%): 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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