CAS RN: 1000623-98-2
2,5-Di(HD)-3,6-di(5-broMothiophen)diketopyrrolopyrrole
Product Availability
Choose a grade to view its available package options.
8 package records8 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260311 | 100mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20251224 | 1g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250203 | 250mg | In stock | Shanghai, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250519 | 5g | In stock | Shanghai, Chengdu | Inquiry |
- Product code: SSC-000335
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
- Available purity: ≥95%
- Inventory rows with stock: 6
- 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 | -- | 5 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 0.25g | -- | 5 In Stock | Beijing | Inquiry |
| 0.25g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 1g | -- | 5 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
1000623-98-2 / 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
1000623-98-2 | 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione | 3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo(3,4-c)pyrrole-1,4(2H,5H)-dione
Basic Information
CAS
1000623-98-2
Multi CAS
No
Molecular Formula
C46H70Br2N2O2S2
Molecular Weight
907.000000
Exact Mass
906.322500
SMILES
CCCCCCCCC(CCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCC)CCCCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br
InChI
InChI=1S/C46H70Br2N2O2S2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-49-43(37-29-31-39(47)53-37)41-42(45(49)51)44(38-30-32-40(48)54-38)50(46(41)52)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3
InChIKey
MNALLGNMYJQSHP-UHFFFAOYSA-N
Synonyms
1000623-98-2
3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo(3,4-c)pyrrole-1,4(2H,5H)-dione
RefChem:272250
890-921-1
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
10
Fraction Csp3
0.7
Rotatable bonds
30
H-bond acceptors
4
Molar refractivity
241.79
TPSA
40.62
LogP / Solubility
WLOGP
15.82
MLOGP
14
XLogP3
18.6
Consensus LogP
16.14
Log S (ESOL)
-13.58
Class (ESOL)
Insoluble
Log S (Ali)
-18.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.98
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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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