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CAS 154026-94-5 (4R-cis)-6-Chloromethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester molecular structure lightbox
CAS RN: 154026-94-5

(4R-cis)-6-Chloromethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester

  • Product code: SSC-063413
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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 154026-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

154026-94-5 / tert-butyl 2-[(4R,6S)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Standard CAS: 154026-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154026-94-5
Multi CAS
No
Molecular Formula
C13H23ClO4
Molecular Weight
278.770000
Exact Mass
278.128487
SMILES
CC1(O[C@H](C[C@H](O1)CCl)CC(=O)OC(C)(C)C)C
InChI
InChI=1S/C13H23ClO4/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKey
TXLXWCARAPIXGH-ZJUUUORDSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
69.62
TPSA
44.76

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
2.3
Consensus LogP
2.57
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly 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)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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