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CAS 69622-40-8 2-TERT-BUTYL-5-CHLORO-1H-INDOLE molecular structure lightbox
CAS RN: 69622-40-8

2-TERT-BUTYL-5-CHLORO-1H-INDOLE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS69622-40-8
  • Purity/Analytical Methods: >99.0%
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69622-40-8 / 2-tert-butyl-5-chloro-1H-indole

Standard CAS: 69622-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69622-40-8
Multi CAS
No
Molecular Formula
C12H14CLN
Molecular Weight
207.700000
Exact Mass
207.081477
InChI
InChI=1S/C12H14ClN/c1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h4-7,14H,1-3H3
InChIKey
BPYFHRKGIPRJMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond donors
1
Molar refractivity
62.01
TPSA
15.79

LogP / Solubility

WLOGP
4.12
MLOGP
3.63
XLogP3
4
Consensus LogP
3.92
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
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)
-1.06

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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