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CAS 1251021-76-7 tert-butyl (4aS,8aR)-3-oxohexahydro-2H-pyrido[4,3-b][1,4]oxazine-6(5H)-carboxylate molecular structure lightbox
CAS RN: 1251021-76-7

tert-butyl (4aS,8aR)-3-oxohexahydro-2H-pyrido[4,3-b][1,4]oxazine-6(5H)-carboxylate

  • Product code: SSC-029752
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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: 0.25g
  • 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 1251021-76-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1251021-76-7 / tert-butyl (4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxylate

Standard CAS: 1251021-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251021-76-7
Multi CAS
No
Molecular Formula
C12H20N2O4
Molecular Weight
256.300000
Exact Mass
256.142307
SMILES
CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)NC(=O)CO2
InChI
InChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-5-4-9-8(6-14)13-10(15)7-17-9/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9+/m1/s1
InChIKey
CIZLHKFWSLRAIJ-BDAKNGLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.09
TPSA
67.87

LogP / Solubility

WLOGP
0.51
MLOGP
0.46
XLogP3
0.3
Consensus LogP
0.42
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-3.92

Drug-likeness / Medicinal Chemistry

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

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