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CAS 441297-78-5 (3aR,7aR)-rel-5-Boc-hexahydro-1-oxo-furo[3,4-c]pyridine molecular structure lightbox
CAS RN: 441297-78-5

(3aR,7aR)-rel-5-Boc-hexahydro-1-oxo-furo[3,4-c]pyridine

  • Product code: SSC-152152
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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 441297-78-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

441297-78-5 / tert-butyl (3aR,7aR)-1-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridine-5-carboxylate

Standard CAS: 441297-78-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
441297-78-5
Multi CAS
Yes
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-5-4-9-8(6-13)7-16-10(9)14/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKey
GOGIONPWBODBEY-RKDXNWHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
60.36
TPSA
55.84

LogP / Solubility

WLOGP
1.42
MLOGP
1.25
XLogP3
1.1
Consensus LogP
1.26
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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