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CAS 129822-46-4 N-(BOC)-4-CHLOROINDOLE molecular structure lightbox
CAS RN: 129822-46-4

N-(BOC)-4-CHLOROINDOLE

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5 package records4 with current stock2 grade groups
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Batchno.20260223 1g In stock Inquiry
Batchno.20250907 250mg In stock Inquiry
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Batchno.20250801 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS129822-46-4
  • Purity/Analytical Methods: >99.0%
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129822-46-4 / tert-butyl 4-chloroindole-1-carboxylate

Standard CAS: 129822-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129822-46-4
Multi CAS
No
Molecular Formula
C13H14ClNO2
Molecular Weight
251.710000
Exact Mass
251.071306
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=CC=C2Cl
InChI
InChI=1S/C13H14ClNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3
InChIKey
SNYOMIGRAXEOBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
68.58
TPSA
31.23

LogP / Solubility

WLOGP
4.08
MLOGP
3.59
XLogP3
3.9
Consensus LogP
3.86
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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)
-1.36

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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