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CAS 117796-52-8 Sch 37370 molecular structure lightbox
CAS RN: 117796-52-8

Sch 37370

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250425 5mg / 25mg Out of stock 5-7 business days Inquiry
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Batchno.20250307 100mg In stock Shanghai Inquiry
Batchno.20260325 1g In stock Shanghai Inquiry
Batchno.20250224 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS117796-52-8
  • Purity/Analytical Methods: >99.0%
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117796-52-8 / 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

Sch-37370 | Sch 37370 | GA60WRR45J

Standard CAS: 117796-52-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117796-52-8
Multi CAS
No
Molecular Formula
C21H21ClN2O
Molecular Weight
352.900000
Exact Mass
352.134241
SMILES
CC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
InChI
InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKey
FLTBEMVEAFMWDD-UHFFFAOYSA-N
Synonyms
Sch-37370 Sch 37370 GA60WRR45J DTXSID10151911 1-(4-(13-chloro-4-azatricyclo(9.4.0.0^(3,8))pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene)piperidin-1-yl)ethan-1-one

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
100.61
TPSA
33.2

LogP / Solubility

WLOGP
4.28
MLOGP
3.78
XLogP3
4.4
Consensus LogP
4.15
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble

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)
-1.84

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H373 (91.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P319, and P501

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