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CAS 157604-46-1 3-(1,1-DIMETHYLETHYL)-4-METHYL-(R,S)-2,2-DIMETHYL-3,4-OXAZOLIDINEDICARBOXYLATE molecular structure lightbox
CAS RN: 157604-46-1

3-(1,1-DIMETHYLETHYL)-4-METHYL-(R,S)-2,2-DIMETHYL-3,4-OXAZOLIDINEDICARBOXYLATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260413 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-066483
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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: 5g
  • 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 157604-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

157604-46-1 / 3-O-tert-butyl 4-O-methyl 2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate

Standard CAS: 157604-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157604-46-1
Multi CAS
No
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
SMILES
CC1(N(C(CO1)C(=O)OC)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(9(14)16-6)7-17-12(13,4)5/h8H,7H2,1-6H3
InChIKey
ZNBUXTFASGDVCL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
63.91
TPSA
65.07

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.4
Consensus LogP
1.43
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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