CAS RN: 1345866-65-0
Benzoic acid, 4-(1,2,4,5-tetrazin-3-yl)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250130 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS1345866-65-0
- Purity/Analytical Methods: >99.0%
1345866-65-0 / 4-(1,2,4,5-tetrazin-3-yl)benzoic acid
Basic Information
CAS
1345866-65-0
Multi CAS
No
Molecular Formula
C9H6N4O2
Molecular Weight
202.170000
Exact Mass
202.049075
SMILES
C1=CC(=CC=C1C2=NN=CN=N2)C(=O)O
InChI
InChI=1S/C9H6N4O2/c14-9(15)7-3-1-6(2-4-7)8-12-10-5-11-13-8/h1-5H,(H,14,15)
InChIKey
HLNAIFWMJUYFJW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.02
TPSA
88.86
LogP / Solubility
WLOGP
0.63
MLOGP
0.56
XLogP3
-0.2
Consensus LogP
0.33
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-3.5
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)
Flammable
Irritant
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P240, P241, 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, P370+P378, P403+P233, P405, and P501
Customers Also Viewed
-
Benzoic acid, 4-(6-methyl-1,2,4,5-tetrazin-3-yl)-
- CAS RN: 1345866-66-1
- Product Code: starshine_CAS1345866-66-1
- Purity/Analytical method: >99.0%
-
-
(S)-1-chloro-3-{[(4-chlorophenyl)methylene]amino}propan-2-ol
- CAS RN: 1345879-87-9
- Product Code: starshine_CAS1345879-87-9
- Purity/Analytical method: >99.0%
-
-
5-(2-Hydroxy-2-propyl)-2-methylphenylboronic Acid Pinacol Ester
- CAS RN: 1345961-02-5
- Product Code: SSC-042437
-
ML 154
- CAS RN: 1345964-89-7
- Product Code: starshine_CAS1345964-89-7
- Purity/Analytical method: >99.0%
![CAS 1345879-87-9 (S)-1-chloro-3-{[(4-chlorophenyl)methylene]amino}propan-2-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1345879-87-9.gif)
