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CAS 101-05-3 ANILAZINE molecular structure lightbox
CAS RN: 101-05-3

ANILAZINE

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  • Product code: starshine_CAS101-05-3
  • Purity/Analytical Methods: >99.0%
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101-05-3 / 4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine

Anilazine | Anilazin | DYRENE

Standard CAS: 101-05-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
101-05-3
Multi CAS
No
Molecular Formula
C9H5Cl3N4
Molecular Weight
275.500000
Exact Mass
273.957979
SMILES
C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl
InChI
InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)
InChIKey
IMHBYKMAHXWHRP-UHFFFAOYSA-N
Synonyms
Anilazine Anilazin DYRENE Zinochlor Kemate

Physical Properties

Melting Point
318 to 320 °F (NTP, 1992) 159-160 °C
Density
1.8 at 68 °F (NTP, 1992) - Denser than water; will sink 1.8 @ 20 °C
Physical Description
Anilazine appears as white to tan crystals or white powder. Moderately soluble in organic solvents. Insoluble in water. Melting point 159 °C. White to tan solid; [Merck Index] Colorless solid
Appearance
White to tan crystals
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures, and keep it away from alkaline materials. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.58
TPSA
50.7

LogP / Solubility

WLOGP
3.58
MLOGP
3.16
XLogP3
3
Consensus LogP
3.25
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard Corrosive Acute Toxic
Signal
Warning Danger
GHS Hazard Statements
H315: Causes skin irritation [Warning Skin corrosion/irritation] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, P362+P364, P391, and P501 P260, P264+P265, P271, P280, P284, P304+P340, P305+P351+P338, P316, P320, P337+P317, P403+P233, P405, and P501
DOT ID (UN/NA Number)
2764 2997 2998 2763

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