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CAS 54621-12-4 5-OXO-TETRAHYDROCARBAZOLE ETHYLENE KETAL molecular structure lightbox
CAS RN: 54621-12-4

5-OXO-TETRAHYDROCARBAZOLE ETHYLENE KETAL

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250107 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS54621-12-4
  • Purity/Analytical Methods: >99.0%
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54621-12-4 / spiro[1,2,4,9-tetrahydrocarbazole-3,2'-1,3-dioxolane]

Standard CAS: 54621-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54621-12-4
Multi CAS
No
Molecular Formula
C14H15NO2
Molecular Weight
229.270000
Exact Mass
229.110279
InChI
InChI=1S/C14H15NO2/c1-2-4-12-10(3-1)11-9-14(16-7-8-17-14)6-5-13(11)15-12/h1-4,15H,5-9H2
InChIKey
YYVAQBRMUPGCDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.43
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.96
TPSA
34.25

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.24
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

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

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