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CAS 104118-88-9 3-[2-(DiMethylaMino)vinyl]-4-nitropyridine 1-Oxide molecular structure lightbox
CAS RN: 104118-88-9

3-[2-(DiMethylaMino)vinyl]-4-nitropyridine 1-Oxide

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250530 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-005891
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104118-88-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
5g >97% 5 In Stock Shanghai Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry
0.25g >97% 0 Out of Stock Shenzhen Inquiry
10g >97% 0 Out of Stock Shanghai Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry

104118-88-9 / N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine

(E)-3-(2-(DIMETHYLAMINO)VINYL)-4-NITROPYRIDINE 1-OXIDE | 3-[2-(Dimethylamino)vinyl]-4-nitropyridine 1-Oxide | (E)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine

Standard CAS: 104118-88-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104118-88-9
Multi CAS
Yes
Molecular Formula
C9H11N3O3
Molecular Weight
209.200000
Exact Mass
209.080041
SMILES
CN(C)C=CC1=C(C=C[N+](=C1)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H11N3O3/c1-10(2)5-3-8-7-11(13)6-4-9(8)12(14)15/h3-7H,1-2H3/b5-3+
InChIKey
FGBBTNYRURUPDI-HWKANZROSA-N
Synonyms
(E)-3-(2-(DIMETHYLAMINO)VINYL)-4-NITROPYRIDINE 1-OXIDE 3-[2-(Dimethylamino)vinyl]-4-nitropyridine 1-Oxide (E)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine MFCD11100905 (E)-3-(2-(Dimethylamino)vinyl)-4-nitropyridine1-oxide

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
54.78
TPSA
73.32

LogP / Solubility

WLOGP
0.76
MLOGP
0.67
XLogP3
0.2
Consensus LogP
0.54
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-3.46

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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