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CAS 136923-04-1 (S)-TERT-BUTYL 4-(3-HYDROXYPROPYL)-2,2-DIMETHYLOXAZOLIDINE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 136923-04-1

(S)-TERT-BUTYL 4-(3-HYDROXYPROPYL)-2,2-DIMETHYLOXAZOLIDINE-3-CARBOXYLATE

  • Product code: SSC-046295
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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 136923-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

136923-04-1 / tert-butyl (4S)-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

Standard CAS: 136923-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136923-04-1
Multi CAS
No
Molecular Formula
C13H25NO4
Molecular Weight
259.340000
Exact Mass
259.178358
SMILES
CC1(N([C@H](CO1)CCCO)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C13H25NO4/c1-12(2,3)18-11(16)14-10(7-6-8-15)9-17-13(14,4)5/h10,15H,6-9H2,1-5H3/t10-/m0/s1
InChIKey
JEPJZGUFARGBJH-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.21
TPSA
59

LogP / Solubility

WLOGP
2.13
MLOGP
1.88
XLogP3
1.5
Consensus LogP
1.84
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-2.79

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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