![CAS 1379670-84-4 1-(5-broMo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1379670-84-4.gif)
CAS RN: 1379670-84-4
1-(5-broMo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone
- Product code: SSC-047904
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: >95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 4 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 4 In Stock | Shanghai | Inquiry |
| 1g | >95% | 4 In Stock | Beijing | Inquiry |
| 5g | >95% | 4 In Stock | Hong Kong | Inquiry |
| 10g | >95% | 4 In Stock | Shanghai | Inquiry |
1379670-84-4 / 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone
Basic Information
CAS
1379670-84-4
Multi CAS
No
Molecular Formula
C9H4BrCl3N2O
Molecular Weight
342.400000
Exact Mass
339.857260
SMILES
C1=C(C=NC2=C1C(=CN2)C(=O)C(Cl)(Cl)Cl)Br
InChI
InChI=1S/C9H4BrCl3N2O/c10-4-1-5-6(7(16)9(11,12)13)3-15-8(5)14-2-4/h1-3H,(H,14,15)
InChIKey
MOSBNBIYNUINNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.41
TPSA
45.75
LogP / Solubility
WLOGP
3.88
MLOGP
3.43
XLogP3
3.5
Consensus LogP
3.6
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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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