CAS RN: 1142818-90-3
4-Bromo-1,1,7,7-tetraethyl-1,2,3,5,6,7-hexahydro-3,3,5,5-tetramethyl-s-indacene
- Product code: SSC-014125
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1142818-90-3 / 4-bromo-1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene
4-Bromo-1,1,7,7-tetraethyl-1,2,3,5,6,7-hexahydro-3,3,5,5-tetramethyl-s-indacene | 4-BROMO-1,1,7,7-TETRAETHYL-3,3,5,5-TETRAMETHYL-2,6-DIHYDRO-S-INDACENE | MFCD28100820
Basic Information
CAS
1142818-90-3
Multi CAS
No
Molecular Formula
C24H37Br
Molecular Weight
405.500000
Exact Mass
404.207860
SMILES
CCC1(CC(C2=C(C3=C(C=C21)C(CC3(C)C)(CC)CC)Br)(C)C)CC
InChI
InChI=1S/C24H37Br/c1-9-23(10-2)14-21(5,6)18-16(23)13-17-19(20(18)25)22(7,8)15-24(17,11-3)12-4/h13H,9-12,14-15H2,1-8H3
InChIKey
DTVNULIVVOTHAI-UHFFFAOYSA-N
Synonyms
4-Bromo-1,1,7,7-tetraethyl-1,2,3,5,6,7-hexahydro-3,3,5,5-tetramethyl-s-indacene
4-BROMO-1,1,7,7-TETRAETHYL-3,3,5,5-TETRAMETHYL-2,6-DIHYDRO-S-INDACENE
MFCD28100820
EMind-Br
C24H37Br
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
4
Molar refractivity
113.95
TPSA
0.0000
LogP / Solubility
WLOGP
7.93
MLOGP
7
XLogP3
10
Consensus LogP
8.31
Log S (ESOL)
-7.26
Class (ESOL)
Insoluble
Log S (Ali)
-8.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
