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CAS 16891-99-9 1-NITRODODECANE molecular structure lightbox
CAS RN: 16891-99-9

1-NITRODODECANE

  • Product code: SSC-073611
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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 16891-99-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

16891-99-9 / 1-nitrododecane

Standard CAS: 16891-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16891-99-9
Multi CAS
No
Molecular Formula
C12H25NO2
Molecular Weight
215.330000
Exact Mass
215.188529
SMILES
CCCCCCCCCCCC[N+](=O)[O-]
InChI
InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3
InChIKey
MQEMKUTWMALMCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
63.71
TPSA
43.14

LogP / Solubility

WLOGP
4.18
MLOGP
3.68
XLogP3
5.9
Consensus LogP
4.59
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.06

Drug-likeness / Medicinal Chemistry

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

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