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CAS 13695-46-0 DISPERSE RED 1 ACRYLATE 95 molecular structure lightbox
CAS RN: 13695-46-0

DISPERSE RED 1 ACRYLATE 95

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  • Product code: starshine_CAS13695-46-0
  • Purity/Analytical Methods: >99.0%
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13695-46-0 / 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate

Standard CAS: 13695-46-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13695-46-0
Multi CAS
No
Molecular Formula
C19H20N4O4
Molecular Weight
368.400000
Exact Mass
368.148455
SMILES
CCN(CCOC(=O)C=C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H20N4O4/c1-3-19(24)27-14-13-22(4-2)17-9-5-15(6-10-17)20-21-16-7-11-18(12-8-16)23(25)26/h3,5-12H,1,4,13-14H2,2H3
InChIKey
MOUZYIAKMYUILJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
9
H-bond acceptors
7
Molar refractivity
102.76
TPSA
97.4

LogP / Solubility

WLOGP
4.57
MLOGP
4.04
XLogP3
4.5
Consensus LogP
4.37
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
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] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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