![CAS 35017-55-1 4-[(4-METHYLPHENYL)SULFONYL]-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-2-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/35017-55-1.gif)
CAS RN: 35017-55-1
4-[(4-METHYLPHENYL)SULFONYL]-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-2-CARBOXYLIC ACID
- Product code: SSC-141726
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
35017-55-1 / 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
Basic Information
CAS
35017-55-1
Multi CAS
No
Molecular Formula
C16H15NO5S
Molecular Weight
333.400000
Exact Mass
333.067094
InChI
InChI=1S/C16H15NO5S/c1-11-6-8-12(9-7-11)23(20,21)17-10-15(16(18)19)22-14-5-3-2-4-13(14)17/h2-9,15H,10H2,1H3,(H,18,19)
InChIKey
JJRMIGUHWKZLMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.2
TPSA
83.91
LogP / Solubility
WLOGP
2.04
MLOGP
1.81
XLogP3
2.4
Consensus LogP
2.08
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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