CAS RN: 1870821-29-6
Isoquinoline, 4-(3-bromophenyl)-6,8-dichloro-1,2,3,4-tetrahydro-2-methyl-, (4S)-
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-086927
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 |
1870821-29-6 / (4S)-4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
Basic Information
CAS
1870821-29-6
Multi CAS
No
Molecular Formula
C16H14BrCl2N
Molecular Weight
371.100000
Exact Mass
368.968670
SMILES
CN1C[C@H](C2=C(C1)C(=CC(=C2)Cl)Cl)C3=CC(=CC=C3)Br
InChI
InChI=1S/C16H14BrCl2N/c1-20-8-14(10-3-2-4-11(17)5-10)13-6-12(18)7-16(19)15(13)9-20/h2-7,14H,8-9H2,1H3/t14-/m0/s1
InChIKey
LJCWTVCXFOSCRP-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
88.78
TPSA
3.24
LogP / Solubility
WLOGP
5.33
MLOGP
4.71
XLogP3
5.2
Consensus LogP
5.08
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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