CAS RN: 505087-52-5
7-bromo-2,2,4-trimethyl-1,2-dihydroquinoline
- Product code: SSC-157080
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 | Shenzhen | Inquiry |
505087-52-5 / 7-bromo-2,2,4-trimethyl-1H-quinoline
Basic Information
CAS
505087-52-5
Multi CAS
No
Molecular Formula
BC12H14Rn
Molecular Weight
252.150000
Exact Mass
251.030960
InChI
InChI=1S/C12H14BrN/c1-8-7-12(2,3)14-11-6-9(13)4-5-10(8)11/h4-7,14H,1-3H3
InChIKey
AYTQOWZVJHKYQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.49
TPSA
12.03
LogP / Solubility
WLOGP
4.06
MLOGP
3.58
XLogP3
3.5
Consensus LogP
3.71
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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