CAS RN: 1224709-68-5
DPP‐iC12
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251221 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1224709-68-5
- Purity/Analytical Methods: >99.0%
1224709-68-5 / 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione
Basic Information
CAS
1224709-68-5
Multi CAS
No
Molecular Formula
C38H54Br2N2O2S2
Molecular Weight
794.800000
Exact Mass
794.197300
SMILES
CCCCCCC(CCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCC)CCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br
InChI
InChI=1S/C38H54Br2N2O2S2/c1-5-9-13-15-19-27(17-11-7-3)25-41-35(29-21-23-31(39)45-29)33-34(37(41)43)36(30-22-24-32(40)46-30)42(38(33)44)26-28(18-12-8-4)20-16-14-10-6-2/h21-24,27-28H,5-20,25-26H2,1-4H3
InChIKey
JLJXFNQGQGQPQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
10
Fraction Csp3
0.63
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
204.85
TPSA
40.62
LogP / Solubility
WLOGP
12.69
MLOGP
11.24
XLogP3
14.3
Consensus LogP
12.74
Log S (ESOL)
-11.47
Class (ESOL)
Insoluble
Log S (Ali)
-15.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18
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)
1.45
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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