CAS RN: 1427705-63-2
dibromoTPD (heptyl)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250610 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1427705-63-2
- Purity/Analytical Methods: >99.0%
1427705-63-2 / 1,3-dibromo-5-heptylthieno[3,4-c]pyrrole-4,6-dione
Basic Information
CAS
1427705-63-2
Multi CAS
No
Molecular Formula
C13H15Br2NO2S
Molecular Weight
409.140000
Exact Mass
408.916980
SMILES
CCCCCCCN1C(=O)C2=C(SC(=C2C1=O)Br)Br
InChI
InChI=1S/C13H15Br2NO2S/c1-2-3-4-5-6-7-16-12(17)8-9(13(16)18)11(15)19-10(8)14/h2-7H2,1H3
InChIKey
MUFYLDXTAFDZRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
83.85
TPSA
37.38
LogP / Solubility
WLOGP
4.84
MLOGP
4.28
XLogP3
5.5
Consensus LogP
4.87
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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