![CAS 864685-22-3 4-(3-CARBOXY-BENZENESULFONYL)-[1,4]DIAZEPANE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864685-22-3.gif)
CAS RN: 864685-22-3
4-(3-CARBOXY-BENZENESULFONYL)-[1,4]DIAZEPANE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
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.20260101 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS864685-22-3
- Purity/Analytical Methods: >99.0%
864685-22-3 / 3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid
Basic Information
CAS
864685-22-3
Multi CAS
No
Molecular Formula
C17H24N2O6S
Molecular Weight
384.400000
Exact Mass
384.135508
InChI
InChI=1S/C17H24N2O6S/c1-17(2,3)25-16(22)18-8-5-9-19(11-10-18)26(23,24)14-7-4-6-13(12-14)15(20)21/h4,6-7,12H,5,8-11H2,1-3H3,(H,20,21)
InChIKey
ZFEVPIOFSOWFHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
94.58
TPSA
104.22
LogP / Solubility
WLOGP
2.02
MLOGP
1.8
XLogP3
1.6
Consensus LogP
1.81
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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