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CAS 2604-08-2 N,N-DIMETHYL-N-{4-[2-NITROVINYL]PHENYL}AMINE molecular structure lightbox
CAS RN: 2604-08-2

N,N-DIMETHYL-N-{4-[2-NITROVINYL]PHENYL}AMINE

  • Product code: SSC-122870
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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: 0.25g
  • 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 2604-08-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

2604-08-2 / N,N-dimethyl-4-(2-nitroethenyl)aniline

Standard CAS: 2604-08-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2604-08-2
Multi CAS
No
Molecular Formula
C10H12N2O2
Molecular Weight
192.210000
Exact Mass
192.089878
SMILES
CN(C)C1=CC=C(C=C1)C=C[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O2/c1-11(2)10-5-3-9(4-6-10)7-8-12(13)14/h3-8H,1-2H3/b8-7+
InChIKey
RIXCESCQOUSSJX-BQYQJAHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
56.8
TPSA
46.38

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2.7
Consensus LogP
2.15
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.47

Drug-likeness / Medicinal Chemistry

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

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