![CAS 176787-96-5 5′-Bromo-[2,2′-bithiophene]-5-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5457-jpgcontextbwfzdgvyfhjvb3r8mjc5mdn8aw1hz2uvanblz3xonzcvagyylzg5mjkymdiynzqzmzqvqju0ntcuanbnfdc5mgrhzmfkzdvintm3ogzjoddkmwqznzrimza0nwzkzguzyja4mtg5oti4zgjlywjjmzzkytnkytczmwnkzgm.jpeg)
CAS RN: 176787-96-5
5′-Bromo-[2,2′-bithiophene]-5-carbonitrile
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: SSC-077362
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
176787-96-5 / 5-(5-bromothiophen-2-yl)thiophene-2-carbonitrile
Basic Information
CAS
176787-96-5
Multi CAS
No
Molecular Formula
C9H4BrNS2
Molecular Weight
270.200000
Exact Mass
268.896850
SMILES
C1=C(SC(=C1)C2=CC=C(S2)Br)C#N
InChI
InChI=1S/C9H4BrNS2/c10-9-4-3-8(13-9)7-2-1-6(5-11)12-7/h1-4H
InChIKey
OHVCHDZJRUEOKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
60.05
TPSA
23.79
LogP / Solubility
WLOGP
4.11
MLOGP
3.63
XLogP3
4.1
Consensus LogP
3.95
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45
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+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501
Customers Also Viewed
-
-
-
5-Bromo-5′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2′-bithiophene
- CAS RN: 578715-23-8
- Product Code: ICTB3200
- Purity/Analytical method: >97.0%(GC)
-
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2′-bithiophene
- CAS RN: 479719-88-5
- Product Code: SSC-154954
-
-
2-[(5′-Bromo-[2,2′-bithiophen]-5-yl)methylene]malononitrile
- CAS RN: 704890-84-6
- Product Code: SSC-180254
![CAS 704890-84-6 2-[(5′-Bromo-[2,2′-bithiophen]-5-yl)methylene]malononitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5458-jpgcontextbwfzdgvyfhjvb3r8mjgyotr8aw1hz2uvanblz3xonzuvagy1lzg5mjkymdizmzk4nzavqju0ntguanbnfdg4ztcymzg0mjvhzmjiymjhmtrim2jhngm0ngewotdintu0mmy5ywzizwrhytnlm2i0ngziownmn2njn2fhmwq.jpeg)