CAS RN: 1002789-86-7
TZ-9
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250630 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1002789-86-7
- Purity/Analytical Methods: >99.0%
1002789-86-7 / (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate
TZ9 | (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate | TZ-9
Basic Information
CAS
1002789-86-7
Multi CAS
No
Molecular Formula
C17H14N6O4
Molecular Weight
366.300000
Exact Mass
366.107653
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H14N6O4/c18-16-20-14(21-17(22-16)19-12-4-2-1-3-5-12)10-27-15(24)11-6-8-13(9-7-11)23(25)26/h1-9H,10H2,(H3,18,19,20,21,22)
InChIKey
RRRDZFQRNJTKHL-UHFFFAOYSA-N
Synonyms
TZ9
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-nitrobenzoate
TZ-9
CHEMBL3787660
C17H14N6O4
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.06
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
2
Molar refractivity
96.18
TPSA
146.16
LogP / Solubility
WLOGP
2.46
MLOGP
2.19
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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