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CAS 133406-29-8 ST034307 molecular structure lightbox
CAS RN: 133406-29-8

ST034307

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251031 5mg / 10mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260106 100mg In stock Shanghai Inquiry
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Batchno.20250715 25mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS133406-29-8
  • Purity/Analytical Methods: >99.0%
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133406-29-8 / 6-chloro-2-(trichloromethyl)chromen-4-one

Standard CAS: 133406-29-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133406-29-8
Multi CAS
No
Molecular Formula
C10H4Cl4O2
Molecular Weight
297.900000
Exact Mass
297.893590
SMILES
C1=CC2=C(C=C1Cl)C(=O)C=C(O2)C(Cl)(Cl)Cl
InChI
InChI=1S/C10H4Cl4O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-4H
InChIKey
NTDHYMSVCBGQJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
2
Molar refractivity
66.73
TPSA
30.21

LogP / Solubility

WLOGP
4.27
MLOGP
3.77
XLogP3
3.8
Consensus LogP
3.95
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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