CAS RN: 1216850-33-7
Desethyl-desisopropyl Atrazine-13C3
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250131 | 1mg | In stock | Inquiry |
- Product code: starshine_CAS1216850-33-7
- Purity/Analytical Methods: >99.0%
1216850-33-7 / 6-chloro-(2,4,6-13C3)1,3,5-triazine-2,4-diamine
Basic Information
CAS
1216850-33-7
Multi CAS
No
Molecular Formula
C3H4ClN5
Molecular Weight
148.530000
Exact Mass
148.025587
SMILES
[13C]1(=N[13C](=N[13C](=N1)Cl)N)N
InChI
InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)/i1+1,2+1,3+1
InChIKey
FVFVNNKYKYZTJU-VMIGTVKRSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
33.66
TPSA
90.71
LogP / Solubility
WLOGP
-0.31
MLOGP
-0.28
XLogP3
-0.1
Consensus LogP
-0.23
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.35
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83
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 (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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