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CAS 1153885-37-0 5-BroMo-6-chloro-1,3-dihydro-2H-indol-2-one molecular structure lightbox
CAS RN: 1153885-37-0

5-BroMo-6-chloro-1,3-dihydro-2H-indol-2-one

  • Product code: SSC-015142
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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 1153885-37-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1153885-37-0 / 5-bromo-6-chloro-1,3-dihydroindol-2-one

5-BROMO-6-CHLORO-2,3-DIHYDRO-1H-INDOL-2-ONE | RefChem:533793 | 959-909-4

Standard CAS: 1153885-37-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1153885-37-0
Multi CAS
No
Molecular Formula
C8H5BrClNO
Molecular Weight
246.490000
Exact Mass
244.924300
SMILES
C1C2=CC(=C(C=C2NC1=O)Cl)Br
InChI
InChI=1S/C8H5BrClNO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h1,3H,2H2,(H,11,12)
InChIKey
CMVLRCJWRRXOJN-UHFFFAOYSA-N
Synonyms
5-BROMO-6-CHLORO-2,3-DIHYDRO-1H-INDOL-2-ONE RefChem:533793 959-909-4 5-bromo-6-chloroindolin-2-one MFCD12174765

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.49
TPSA
29.1

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.1
Consensus LogP
2.33
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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