CAS RN: 886365-45-3
6-BROMO-3-METHYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
- Product code: SSC-199849
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 | Shanghai | Inquiry |
886365-45-3 / 6-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline
Basic Information
CAS
886365-45-3
Multi CAS
No
Molecular Formula
BC10H12Rn
Molecular Weight
226.110000
Exact Mass
225.015310
InChI
InChI=1S/C10H12BrN/c1-7-4-9-5-10(11)3-2-8(9)6-12-7/h2-3,5,7,12H,4,6H2,1H3
InChIKey
RMWFLRDIGQIIEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.15
TPSA
12.03
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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- CAS RN: 886365-46-4
- Product Code: SSC-199850
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