CAS RN: 2173098-62-7
4-methylbenzene-1-sulfonic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260610 | 100mg / 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2173098-62-7
- Purity/Analytical Methods: >99.0%
2173098-62-7 / 4-methylbenzenesulfonic acid;4-methylpiperidin-3-one
Basic Information
CAS
2173098-62-7
Multi CAS
No
Molecular Formula
C13H19NO4S
Molecular Weight
285.360000
Exact Mass
285.103479
SMILES
CC1CCNCC1=O.CC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C7H8O3S.C6H11NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-2-3-7-4-6(5)8/h2-5H,1H3,(H,8,9,10);5,7H,2-4H2,1H3
InChIKey
IUMOWLIMPQWOKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.65
TPSA
83.47
LogP / Solubility
WLOGP
1.43
MLOGP
1.27
XLogP3
1.43
Consensus LogP
1.38
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
Customers Also Viewed
-
![CAS 2173107-23-6 2,4,5,6,7,8-Hexahydrocyclohepta[c]pyrazole hydrochloride molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
2,4,5,6,7,8-Hexahydrocyclohepta[c]pyrazole hydrochloride
- CAS RN: 2173107-23-6
- Product Code: starshine_CAS2173107-23-6
- Purity/Analytical method: >99.0%
-
{1-[(tert-butoxy)carbonyl]piperidin-4-yl}methyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
- CAS RN: 2173112-50-8
- Product Code: starshine_CAS2173112-50-8
- Purity/Analytical method: >99.0%
-
S-acetyl-PEG3-phosphonic acid ethyl ester
- CAS RN: 2173125-29-4
- Product Code: starshine_CAS2173125-29-4
- Purity/Analytical method: >99.0%
-
vanin-1 inhibitor
- CAS RN: 2173134-00-2
- Product Code: starshine_CAS2173134-00-2
- Purity/Analytical method: >99.0%
-
3-(Benzyloxy)-4-(trifluoromethyl)benzaldehyde
- CAS RN: 2173135-86-7
- Product Code: SSC-104839
-
tert-butyl trans-3,4-diaminopyrrolidine-1-carboxylate
- CAS RN: 2173182-42-6
- Product Code: SSC-104846
![CAS 2173107-23-6 2,4,5,6,7,8-Hexahydrocyclohepta[c]pyrazole hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2173107-23-6.png)
![CAS 2173112-50-8 {1-[(tert-butoxy)carbonyl]piperidin-4-yl}methyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2173112-50-8.png)
