[email protected]
CAS 1504626-07-6 4,7-Bis(5-bromo-4-(2-octyldodecyl)thiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole molecular structure lightbox
CAS RN: 1504626-07-6

4,7-Bis(5-bromo-4-(2-octyldodecyl)thiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250902 100mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1504626-07-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1504626-07-6 / 4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

Standard CAS: 1504626-07-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1504626-07-6
Multi CAS
No
Molecular Formula
C54H84Br2F2N2S3
Molecular Weight
1055.300000
Exact Mass
1054.411100
SMILES
CCCCCCCCCCC(CCCCCCCC)CC1=C(SC(=C1)C2=C(C(=C(C3=NSN=C23)C4=CC(=C(S4)Br)CC(CCCCCCCC)CCCCCCCCCC)F)F)Br
InChI
InChI=1S/C54H84Br2F2N2S3/c1-5-9-13-17-21-23-27-31-35-41(33-29-25-19-15-11-7-3)37-43-39-45(61-53(43)55)47-49(57)50(58)48(52-51(47)59-63-60-52)46-40-44(54(56)62-46)38-42(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-42H,5-38H2,1-4H3
InChIKey
JQZMVPSWTHIPKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
19
Fraction Csp3
0.74
Rotatable bonds
38
H-bond acceptors
5
Molar refractivity
284.18
TPSA
25.78

LogP / Solubility

WLOGP
21.83
MLOGP
19.31
XLogP3
27.2
Consensus LogP
22.78
Log S (ESOL)
-17.85
Class (ESOL)
Insoluble
Log S (Ali)
-23.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-29.2
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
6.34

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger 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+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us