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CAS 2019-25-2 N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine monohydrochloride molecular structure lightbox
CAS RN: 2019-25-2

N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine monohydrochloride

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Batchno.20250919 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2019-25-2
  • Purity/Analytical Methods: >99.0%
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2019-25-2 / 2-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine;hydrochloride

Standard CAS: 2019-25-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2019-25-2
Multi CAS
No
Molecular Formula
C9H9Cl2N5
Molecular Weight
258.100000
Exact Mass
257.023501
SMILES
C1=CC(=CC=C1NC2=NC=NC(=N2)N)Cl.Cl
InChI
InChI=1S/C9H8ClN5.ClH/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9;/h1-5H,(H3,11,12,13,14,15);1H
InChIKey
UYCMHUVQSSDLAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
66.22
TPSA
76.72

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
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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