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CAS 163165-75-1 ATRAZINE D5 molecular structure lightbox
CAS RN: 163165-75-1

ATRAZINE D5

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Batchno.20251112 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS163165-75-1
  • Purity/Analytical Methods: >99.0%
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163165-75-1 / 6-chloro-4-N-(1,1,2,2,2-pentadeuterioethyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

Standard CAS: 163165-75-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163165-75-1
Multi CAS
No
Molecular Formula
C8H14ClN5
Molecular Weight
220.710000
Exact Mass
220.125157
SMILES
[2H]C([2H])([2H])C([2H])([2H])NC1=NC(=NC(=N1)Cl)NC(C)C
InChI
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/i1D3,4D2
InChIKey
MXWJVTOOROXGIU-SGEUAGPISA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
57.76
TPSA
62.73

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
2.6
Consensus LogP
1.98
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-2.77

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 Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P261, P272, P273, P280, P302+P352, P319, P321, P333+P317, P362+P364, P391, and P501

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