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CAS 1958068-89-7 Cis-Tert-Butyl Hexahydropyrrolo[3,4-B][1,4]Oxazine-6(2H)-Carboxylate Hydrochloride(WXC02017) molecular structure lightbox
CAS RN: 1958068-89-7

Cis-Tert-Butyl Hexahydropyrrolo[3,4-B][1,4]Oxazine-6(2H)-Carboxylate Hydrochloride(WXC02017)

  • Product code: SSC-092586
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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 1958068-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1958068-89-7 / tert-butyl (4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;hydrochloride

Standard CAS: 1958068-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1958068-89-7
Multi CAS
No
Molecular Formula
C11H21ClN2O3
Molecular Weight
264.750000
Exact Mass
264.124070
SMILES
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)OCCN2.Cl
InChI
InChI=1S/C11H20N2O3.ClH/c1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8;/h8-9,12H,4-7H2,1-3H3;1H/t8-,9+;/m0./s1
InChIKey
BXXXSFBGCIOMAL-OULXEKPRSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.59
TPSA
50.8

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.02
Consensus LogP
0.98
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

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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