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CAS 159954-34-4 6-CHLORO-3-INDOXYL BUTYRATE molecular structure lightbox
CAS RN: 159954-34-4

6-CHLORO-3-INDOXYL BUTYRATE

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260202 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
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Batchno.20250716 100mg In stock Shanghai Inquiry
Batchno.20250601 1g In stock Shanghai Inquiry
Batchno.20260307 250mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS159954-34-4
  • Purity/Analytical Methods: >99.0%
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159954-34-4 / (6-chloro-1H-indol-3-yl) butanoate

Standard CAS: 159954-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159954-34-4
Multi CAS
No
Molecular Formula
C12H12ClNO2
Molecular Weight
237.680000
Exact Mass
237.055656
SMILES
CCCC(=O)OC1=CNC2=C1C=CC(=C2)Cl
InChI
InChI=1S/C12H12ClNO2/c1-2-3-12(15)16-11-7-14-10-6-8(13)4-5-9(10)11/h4-7,14H,2-3H2,1H3
InChIKey
GOEDSAJOXJKQKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.85
TPSA
42.09

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.5
Consensus LogP
3.38
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly 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)
-1.67

Drug-likeness / Medicinal Chemistry

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

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