[email protected]
CAS 1887135-96-7 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-(2-hexyldecyl)-2H-benzo[d][1,2,3]triazole molecular structure lightbox
CAS RN: 1887135-96-7

4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-(2-hexyldecyl)-2H-benzo[d][1,2,3]triazole

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1887135-96-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1887135-96-7 / 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-(2-hexyldecyl)benzotriazole

Standard CAS: 1887135-96-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1887135-96-7
Multi CAS
No
Molecular Formula
C30H37Br2F2N3S2
Molecular Weight
701.600000
Exact Mass
701.074320
SMILES
CCCCCCCCC(CCCCCC)CN1N=C2C(=C(C(=C(C2=N1)C3=CC=C(S3)Br)F)F)C4=CC=C(S4)Br
InChI
InChI=1S/C30H37Br2F2N3S2/c1-3-5-7-9-10-12-14-20(13-11-8-6-4-2)19-37-35-29-25(21-15-17-23(31)38-21)27(33)28(34)26(30(29)36-37)22-16-18-24(32)39-22/h15-18,20H,3-14,19H2,1-2H3
InChIKey
OGFVBTYFQPBCTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
19
Fraction Csp3
0.53
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
169.71
TPSA
30.71

LogP / Solubility

WLOGP
12.03
MLOGP
10.65
XLogP3
14
Consensus LogP
12.23
Log S (ESOL)
-11.07
Class (ESOL)
Insoluble
Log S (Ali)
-14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.12
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)
1.54

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

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