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CAS 116435-75-7 3-ethoxy-4-nitroaniline molecular structure lightbox
CAS RN: 116435-75-7

3-ethoxy-4-nitroaniline

  • Product code: SSC-016471
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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, 0.25g, 0.1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 116435-75-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 5 In Stock Shenzhen Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
0.25g -- 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
0.1g -- 0 Out of Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g -- 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

116435-75-7 / 3-ethoxy-4-nitroaniline

3-Ethoxy-4-nitroaniline | RefChem:501179 | 819-268-2

Standard CAS: 116435-75-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116435-75-7
Multi CAS
No
Molecular Formula
C8H10N2O3
Molecular Weight
182.180000
Exact Mass
182.069142
SMILES
CCOC1=C(C=CC(=C1)N)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O3/c1-2-13-8-5-6(9)3-4-7(8)10(11)12/h3-5H,2,9H2,1H3
InChIKey
PQKLWSDPMIJHSY-UHFFFAOYSA-N
Synonyms
3-Ethoxy-4-nitroaniline RefChem:501179 819-268-2 Benzenamine, 3-ethoxy-4-nitro- MFCD18861056

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.68
TPSA
78.39

LogP / Solubility

WLOGP
1.58
MLOGP
1.38
XLogP3
1.4
Consensus LogP
1.45
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.71

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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