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CAS 921224-62-6 tert-Butyl6-methoxy-7-nitro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate molecular structure lightbox
CAS RN: 921224-62-6

tert-Butyl6-methoxy-7-nitro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

  • Product code: SSC-205702
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 921224-62-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

921224-62-6 / tert-butyl 6-methoxy-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

Standard CAS: 921224-62-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
921224-62-6
Multi CAS
No
Molecular Formula
C15H20N2O5
Molecular Weight
308.330000
Exact Mass
308.137222
InChI
InChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-6-5-10-8-13(21-4)12(17(19)20)7-11(10)9-16/h7-8H,5-6,9H2,1-4H3
InChIKey
JKGSQXWPJRFDHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
80
TPSA
81.91

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
2.4
Consensus LogP
2.62
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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