CAS RN: 91-33-8
BENZTHIAZIDE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock2 grade groups
- Product code: starshine_CAS91-33-8
- Purity/Analytical Methods: >99.0%
91-33-8 / 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Basic Information
CAS
91-33-8
Multi CAS
Yes
Molecular Formula
C15H14CLN3O4S3
Molecular Weight
431.900000
Exact Mass
430.983497
InChI
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChIKey
NDTSRXAMMQDVSW-UHFFFAOYSA-N
Physical Properties
Melting Point
210-211
231 to 232 °C
Melting point also reported as 238 to 239 °C.
231.5 °C
Physical Description
Solid
Appearance
Crystals from acetone.
FINE, WHITE, CRYSTALLINE POWDER
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
103.67
TPSA
118.69
LogP / Solubility
WLOGP
2.43
MLOGP
2.17
XLogP3
1.7
Consensus LogP
2.1
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
![CAS 91-35-0 2-[[(3-Amino-4-hydroxyphenyl)sulphonyl]amino]benzoic acid molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
2-[[(3-Amino-4-hydroxyphenyl)sulphonyl]amino]benzoic acid
- CAS RN: 91-35-0
- Product Code: starshine_CAS91-35-0
- Purity/Analytical method: >99.0%
-
4-CHLORO-2-(4-METHOXY-PHENYLAMINO)-BENZOIC ACID
- CAS RN: 91-38-3
- Product Code: starshine_CAS91-38-3
- Purity/Analytical method: >99.0%
-
2-Nitro 4′ Chloro Diphenyl Ether
- CAS RN: 91-39-4
- Product Code: starshine_CAS91-39-4
- Purity/Analytical method: >99.0%
-
Antazoline
- CAS RN: 91-75-8
- Product Code: starshine_CAS91-75-8
- Purity/Analytical method: >99.0%
-
Tripelennamine
- CAS RN: 91-81-6
- Product Code: starshine_CAS91-81-6
- Purity/Analytical method: >99.0%
-
CI 37235
- CAS RN: 91-91-8
- Product Code: starshine_CAS91-91-8
- Purity/Analytical method: >99.0%
![CAS 91-35-0 2-[[(3-Amino-4-hydroxyphenyl)sulphonyl]amino]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/91-35-0.gif)
