CAS RN: 1345866-66-1
Benzoic acid, 4-(6-methyl-1,2,4,5-tetrazin-3-yl)-
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250625 | 100mg | In stock | Wuhan, Chengdu | Inquiry |
| Batchno.20250110 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20260624 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250404 | 50mg | In stock | Shanghai, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20251123 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1345866-66-1
- Purity/Analytical Methods: >99.0%
1345866-66-1 / 4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid
Basic Information
CAS
1345866-66-1
Multi CAS
No
Molecular Formula
C10H8N4O2
Molecular Weight
216.200000
Exact Mass
216.064726
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C10H8N4O2/c1-6-11-13-9(14-12-6)7-2-4-8(5-3-7)10(15)16/h2-5H,1H3,(H,15,16)
InChIKey
VIRCHPVFFZGAJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.75
TPSA
88.86
LogP / Solubility
WLOGP
0.94
MLOGP
0.83
XLogP3
0.2
Consensus LogP
0.66
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately 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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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