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CAS 15791-08-9 4,6-dichloro-1,3,5-triazin-2(1H)-one molecular structure lightbox
CAS RN: 15791-08-9

4,6-dichloro-1,3,5-triazin-2(1H)-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250816 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS15791-08-9
  • Purity/Analytical Methods: >99.0%
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15791-08-9 / 4,6-dichloro-1H-1,3,5-triazin-2-one

Standard CAS: 15791-08-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
15791-08-9
Multi CAS
No
Molecular Formula
C3HCl2N3O
Molecular Weight
165.960000
Exact Mass
164.949667
SMILES
C1(=NC(=NC(=O)N1)Cl)Cl
InChI
InChI=1S/C3HCl2N3O/c4-1-6-2(5)8-3(9)7-1/h(H,6,7,8,9)
InChIKey
YKUDHBLDJYZZQS-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
32.67
TPSA
58.64

LogP / Solubility

WLOGP
0.47
MLOGP
0.41
XLogP3
1.4
Consensus LogP
0.76
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
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)
-3.4

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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