CAS RN: 851784-76-4
2(1H)-Isoquinolinecarboxylic acid, 5,7-dichloro-3,4-dihydro-6-hydroxy-, 1,1-dimethylethyl ester
- Product code: SSC-193389
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 |
851784-76-4 / tert-butyl 5,7-dichloro-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
Basic Information
CAS
851784-76-4
Multi CAS
No
Molecular Formula
C14H17CL2NO3
Molecular Weight
318.200000
Exact Mass
317.058549
InChI
InChI=1S/C14H17Cl2NO3/c1-14(2,3)20-13(19)17-5-4-9-8(7-17)6-10(15)12(18)11(9)16/h6,18H,4-5,7H2,1-3H3
InChIKey
VSLNTSOMNZFWBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.47
TPSA
49.77
LogP / Solubility
WLOGP
3.99
MLOGP
3.53
XLogP3
3.5
Consensus LogP
3.67
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 851814-17-0 2-CHLORO-N-[[5-(4-CHLOROPHENYL)-2-FURYL]METHYL]ACETAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1163702.gif)