CAS RN: 169949-39-7
2-(2,2,2-Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonyl chloride
- Product code: SSC-074567
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 |
169949-39-7 / 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonyl chloride
Basic Information
CAS
169949-39-7
Multi CAS
No
Molecular Formula
C11H9ClF3NO3S
Molecular Weight
327.710000
Exact Mass
326.994377
SMILES
C1CN(CC2=C1C=C(C=C2)S(=O)(=O)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C11H9ClF3NO3S/c12-20(18,19)9-2-1-8-6-16(4-3-7(8)5-9)10(17)11(13,14)15/h1-2,5H,3-4,6H2
InChIKey
XYIKTLMPVJQPCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
64.66
TPSA
54.45
LogP / Solubility
WLOGP
2.06
MLOGP
1.83
XLogP3
2.4
Consensus LogP
2.1
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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