CAS RN: 235109-65-6
4-(5-AMINO-1,3,4-THIADIAZOL-2-YL)BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: starshine_CAS235109-65-6
- Purity/Analytical Methods: >99.0%
235109-65-6 / 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid
Basic Information
CAS
235109-65-6
Multi CAS
No
Molecular Formula
C9H7N3O2S
Molecular Weight
221.240000
Exact Mass
221.025898
SMILES
C1=CC(=CC=C1C2=NN=C(S2)N)C(=O)O
InChI
InChI=1S/C9H7N3O2S/c10-9-12-11-7(15-9)5-1-3-6(4-2-5)8(13)14/h1-4H,(H2,10,12)(H,13,14)
InChIKey
LQHNMNCRCCSJQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
56.72
TPSA
89.1
LogP / Solubility
WLOGP
1.49
MLOGP
1.31
XLogP3
1.2
Consensus LogP
1.33
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 23511-05-9 1,4-Dioxaspiro[4.5]decan-8-ol 4-methylbenzenesulfonate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
1,4-Dioxaspiro[4.5]decan-8-ol 4-methylbenzenesulfonate
- CAS RN: 23511-05-9
- Product Code: SSC-113717
-
1H-Benzo[d][1,2,3]triazol-1-yl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate
- CAS RN: 235112-66-0
- Product Code: starshine_CAS235112-66-0
- Purity/Analytical method: >99.0%
-
Micafungin
- CAS RN: 235114-32-6
- Product Code: starshine_CAS235114-32-6
- Purity/Analytical method: >99.0%
-
8-GINGEROL
- CAS RN: 23513-08-8
- Product Code: starshine_CAS23513-08-8
- Purity/Analytical method: >99.0%
-
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
- CAS RN: 23513-13-5
- Product Code: SSC-113725
-
![CAS 23511-05-9 1,4-Dioxaspiro[4.5]decan-8-ol 4-methylbenzenesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23511-05-9.gif)
![CAS 235112-66-0 1H-Benzo[d][1,2,3]triazol-1-yl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/235112-66-0.gif)
