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CAS 445312-74-3 2-tert-butyl 8a-methyl (8aR)-6-oxo-1,2,3,4,6,7,8,8a-octahydroisoquinoline-2,8a-dicarboxylate molecular structure lightbox
CAS RN: 445312-74-3

2-tert-butyl 8a-methyl (8aR)-6-oxo-1,2,3,4,6,7,8,8a-octahydroisoquinoline-2,8a-dicarboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250413 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-152582
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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 445312-74-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

445312-74-3 / 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate

Standard CAS: 445312-74-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
445312-74-3
Multi CAS
Yes
Molecular Formula
C16H23NO5
Molecular Weight
309.360000
Exact Mass
309.157623
InChI
InChI=1S/C16H23NO5/c1-15(2,3)22-14(20)17-8-6-11-9-12(18)5-7-16(11,10-17)13(19)21-4/h9H,5-8,10H2,1-4H3/t16-/m0/s1
InChIKey
DEMROIUOHAMDAU-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
79.2
TPSA
72.91

LogP / Solubility

WLOGP
2.08
MLOGP
1.84
XLogP3
0.8
Consensus LogP
1.57
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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