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CAS 72447-81-5 1,1-DIMETHOXY-3-NITROPROPANE molecular structure lightbox
CAS RN: 72447-81-5

1,1-DIMETHOXY-3-NITROPROPANE

  • Product code: SSC-181945
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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 72447-81-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

72447-81-5 / 1,1-dimethoxy-3-nitropropane

Standard CAS: 72447-81-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72447-81-5
Multi CAS
No
Molecular Formula
C5H11NO4
Molecular Weight
149.150000
Exact Mass
149.068808
InChI
InChI=1S/C5H11NO4/c1-9-5(10-2)3-4-6(7)8/h5H,3-4H2,1-2H3
InChIKey
MOKDVDXMMSCFHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
34.28
TPSA
61.6

LogP / Solubility

WLOGP
0.27
MLOGP
0.23
XLogP3
0.3
Consensus LogP
0.27
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-3.44

Drug-likeness / Medicinal Chemistry

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

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