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CAS 120427-95-4 4-(2′-BROMOETHYL)-3-CHLORO-1,3-DIHYDRO-2H-INDOLE-2-ONE molecular structure lightbox
CAS RN: 120427-95-4

4-(2′-BROMOETHYL)-3-CHLORO-1,3-DIHYDRO-2H-INDOLE-2-ONE

  • Product code: SSC-021395
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 120427-95-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

120427-95-4 / 4-(2-bromoethyl)-3-chloro-1,3-dihydroindol-2-one

4-(2-bromoethyl)-3-chloro-1,3-dihydro-2h-indol-2-one | DTXSID00438662 | RefChem:1069814

Standard CAS: 120427-95-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120427-95-4
Multi CAS
No
Molecular Formula
C10H9BrClNO
Molecular Weight
274.540000
Exact Mass
272.955600
SMILES
C1=CC(=C2C(C(=O)NC2=C1)Cl)CCBr
InChI
InChI=1S/C10H9BrClNO/c11-5-4-6-2-1-3-7-8(6)9(12)10(14)13-7/h1-3,9H,4-5H2,(H,13,14)
InChIKey
FUHGGNYHOLHJRR-UHFFFAOYSA-N
Synonyms
4-(2-bromoethyl)-3-chloro-1,3-dihydro-2h-indol-2-one DTXSID00438662 RefChem:1069814 DTXCID60389484 4-(2-Bromoethyl)-3-chloro-1,3-dihydro-2H-indolin-2-one

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.16
TPSA
29.1

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
2.5
Consensus LogP
2.63
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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