CAS RN: 912846-74-3
tert-butyl7-chloro-6-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250208 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS912846-74-3
- Purity/Analytical Methods: >99.0%
912846-74-3 / tert-butyl 7-chloro-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
Basic Information
CAS
912846-74-3
Multi CAS
No
Molecular Formula
C14H17CLN2O4
Molecular Weight
312.750000
Exact Mass
312.087685
InChI
InChI=1S/C14H17ClN2O4/c1-14(2,3)21-13(18)16-5-4-9-7-12(17(19)20)11(15)6-10(9)8-16/h6-7H,4-5,8H2,1-3H3
InChIKey
RVZBFIOVXHTQEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
78.45
TPSA
72.68
LogP / Solubility
WLOGP
3.54
MLOGP
3.13
XLogP3
3.1
Consensus LogP
3.26
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly 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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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