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CAS 1209183-93-6 1-Boc-5,6-Dichloro-1H-indole molecular structure lightbox
CAS RN: 1209183-93-6

1-Boc-5,6-Dichloro-1H-indole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1209183-93-6
  • Purity/Analytical Methods: >99.0%
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1209183-93-6 / tert-butyl 5,6-dichloroindole-1-carboxylate

1-Boc-5,6-Dichloro-1H-indole | tert-butyl 5,6-dichloroindole-1-carboxylate | tert-butyl 5,6-dichloro-1H-indole-1-carboxylate

Standard CAS: 1209183-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1209183-93-6
Multi CAS
No
Molecular Formula
C13H13Cl2NO2
Molecular Weight
286.150000
Exact Mass
285.032334
SMILES
CC(C)(C)OC(=O)N1C=CC2=CC(=C(C=C21)Cl)Cl
InChI
InChI=1S/C13H13Cl2NO2/c1-13(2,3)18-12(17)16-5-4-8-6-9(14)10(15)7-11(8)16/h4-7H,1-3H3
InChIKey
AHHMXWQXWDGZRX-UHFFFAOYSA-N
Synonyms
1-Boc-5,6-Dichloro-1H-indole tert-butyl 5,6-dichloroindole-1-carboxylate tert-butyl 5,6-dichloro-1H-indole-1-carboxylate C13H13Cl2NO2 MFCD09909712

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
73.59
TPSA
31.23

LogP / Solubility

WLOGP
4.73
MLOGP
4.17
XLogP3
4.5
Consensus LogP
4.47
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
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)
-1.11

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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