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CAS 107833-76-1 3-NITROPROPYL 2-TETRAHYDROPYRANYL ETHER molecular structure lightbox
CAS RN: 107833-76-1

3-NITROPROPYL 2-TETRAHYDROPYRANYL ETHER

  • Product code: SSC-009197
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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 107833-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

107833-76-1 / 2-(3-nitropropoxy)oxane

2-(3-nitropropoxy)oxane | 2H-Pyran,tetrahydro-2-(3-nitropropoxy)- | 3-NITROPROPYL 2-TETRAHYDROPYRANYL ETHER

Standard CAS: 107833-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107833-76-1
Multi CAS
No
Molecular Formula
C8H15NO4
Molecular Weight
189.210000
Exact Mass
189.100108
SMILES
C1CCOC(C1)OCCC[N+](=O)[O-]
InChI
InChI=1S/C8H15NO4/c10-9(11)5-3-7-13-8-4-1-2-6-12-8/h8H,1-7H2
InChIKey
BOFJQXDJPKTPKY-UHFFFAOYSA-N
Synonyms
2-(3-nitropropoxy)oxane 2H-Pyran,tetrahydro-2-(3-nitropropoxy)- 3-NITROPROPYL 2-TETRAHYDROPYRANYL ETHER MFCD00040624 SCHEMBL4154500

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
46.02
TPSA
61.6

LogP / Solubility

WLOGP
1.2
MLOGP
1.05
XLogP3
1.1
Consensus LogP
1.12
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.48
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

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
2

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