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CAS 898756-54-2 2,5-DICHLORO-2′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]BENZOPHENONE molecular structure lightbox
CAS RN: 898756-54-2

2,5-DICHLORO-2′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]BENZOPHENONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250313 1g / 2g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS898756-54-2
  • Purity/Analytical Methods: >99.0%
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898756-54-2 / (2,5-dichlorophenyl)-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone

Standard CAS: 898756-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
898756-54-2
Multi CAS
No
Molecular Formula
C21H21CL2NO3
Molecular Weight
406.300000
Exact Mass
405.089849
InChI
InChI=1S/C21H21Cl2NO3/c22-16-5-6-19(23)18(13-16)20(25)17-4-2-1-3-15(17)14-24-9-7-21(8-10-24)26-11-12-27-21/h1-6,13H,7-12,14H2
InChIKey
QZCGEANXFUKISD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
105.48
TPSA
38.77

LogP / Solubility

WLOGP
4.56
MLOGP
4.04
XLogP3
4.3
Consensus LogP
4.3
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
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)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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