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CAS 838-42-6 1,3-Dioxane, 5,5-dimethyl-2-(4-nitrophenyl)- molecular structure lightbox
CAS RN: 838-42-6

1,3-Dioxane, 5,5-dimethyl-2-(4-nitrophenyl)-

  • Product code: SSC-191501
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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 838-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

838-42-6 / 5,5-dimethyl-2-(4-nitrophenyl)-1,3-dioxane

Standard CAS: 838-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
838-42-6
Multi CAS
No
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
InChI
InChI=1S/C12H15NO4/c1-12(2)7-16-11(17-8-12)9-3-5-10(6-4-9)13(14)15/h3-6,11H,7-8H2,1-2H3
InChIKey
RZNYEPDJXZTRBD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
61.52
TPSA
61.6

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
2.3
Consensus LogP
2.44
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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