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CAS 1003947-06-5 N-(2,2-DiMethoxyethyl)-3-nitropyridin-2-aMine molecular structure lightbox
CAS RN: 1003947-06-5

N-(2,2-DiMethoxyethyl)-3-nitropyridin-2-aMine

  • Product code: SSC-000954
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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: ＞97%
  • 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 1003947-06-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1003947-06-5 / N-(2,2-dimethoxyethyl)-3-nitropyridin-2-amine

N-(2,2-Dimethoxyethyl)-3-nitropyridin-2-amine | MFCD12068362 | SCHEMBL4299530

Standard CAS: 1003947-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1003947-06-5
Multi CAS
No
Molecular Formula
C9H13N3O4
Molecular Weight
227.220000
Exact Mass
227.090606
SMILES
COC(CNC1=C(C=CC=N1)[N+](=O)[O-])OC
InChI
InChI=1S/C9H13N3O4/c1-15-8(16-2)6-11-9-7(12(13)14)4-3-5-10-9/h3-5,8H,6H2,1-2H3,(H,10,11)
InChIKey
OALZZCLISYXUMT-UHFFFAOYSA-N
Synonyms
N-(2,2-Dimethoxyethyl)-3-nitropyridin-2-amine MFCD12068362 SCHEMBL4299530 DTXSID50679482 AKOS026670834

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
57.19
TPSA
86.52

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.4
Consensus LogP
1.11
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately 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)
-3.38

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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