![CAS 1189428-60-1 Benzo[d]isoxazol-3-yl-methanesulfonyl-d4 Chloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1189428-60-1.gif)
CAS RN: 1189428-60-1
Benzo[d]isoxazol-3-yl-methanesulfonyl-d4 Chloride
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.20260417 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1189428-60-1
- Purity/Analytical Methods: >99.0%
1189428-60-1 / (4,5,6,7-tetradeuterio-1,2-benzoxazol-3-yl)methanesulfonyl chloride
Benzo[d]isoxazol-3-yl-methanesulfonyl-d4 Chloride | (4,5,6,7-tetradeuterio-1,2-benzoxazol-3-yl)methanesulfonyl chloride | 73101-65-2 (unlabeled)
Basic Information
CAS
1189428-60-1
Multi CAS
Yes
Molecular Formula
C8H6ClNO3S
Molecular Weight
235.680000
Exact Mass
235.000799
SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=NO2)CS(=O)(=O)Cl)[2H])[2H]
InChI
InChI=1S/C8H6ClNO3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2/i1D,2D,3D,4D
InChIKey
ZREYTLWEJMYKRX-RHQRLBAQSA-N
Synonyms
Benzo[d]isoxazol-3-yl-methanesulfonyl-d4 Chloride
(4,5,6,7-tetradeuterio-1,2-benzoxazol-3-yl)methanesulfonyl chloride
73101-65-2 (unlabeled)
DTXSID80661794
[(~2~H_4_)-1,2-Benzoxazol-3-yl]methanesulfonyl chloride
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.49
TPSA
60.17
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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