CAS RN: 1000068-24-5
1H-Indole-1-carboxylic acid, 2-borono-7-chloro-, 1-(1,1-dimethylethyl) 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.20250528 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1000068-24-5
- Purity/Analytical Methods: >99.0%
1000068-24-5 / [7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
1000068-24-5 | (1-(tert-Butoxycarbonyl)-7-chloro-1H-indol-2-yl)boronic acid | 1H-Indole-1-carboxylic acid, 2-borono-7-chloro-, 1-(1,1-dimethylethyl) ester
Basic Information
CAS
1000068-24-5
Multi CAS
No
Molecular Formula
C13H15BClNO4
Molecular Weight
295.530000
Exact Mass
295.078266
SMILES
B(C1=CC2=C(N1C(=O)OC(C)(C)C)C(=CC=C2)Cl)(O)O
InChI
InChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10(14(18)19)7-8-5-4-6-9(15)11(8)16/h4-7,18-19H,1-3H3
InChIKey
NXWDAFDCKRNQKL-UHFFFAOYSA-N
Synonyms
1000068-24-5
(1-(tert-Butoxycarbonyl)-7-chloro-1H-indol-2-yl)boronic acid
1H-Indole-1-carboxylic acid, 2-borono-7-chloro-, 1-(1,1-dimethylethyl) ester
MFCD11616285
[7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
78.41
TPSA
71.69
LogP / Solubility
WLOGP
1.76
MLOGP
1.56
XLogP3
1.76
Consensus LogP
1.69
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
1H-Indole-1-carboxylic acid, 2-borono-4-fluoro-, 1-(1,1-dimethylethyl) ester
- CAS RN: 1000068-25-6
- Product Code: SSC-000053
-
1H-Indole-1-carboxylic acid, 2-borono-6-fluoro-, 1-(1,1-dimethylethyl) ester
- CAS RN: 1000068-26-7
- Product Code: SSC-000054
-
4-(4-bromo-2-fluorophenylsulfonyl)morpholine
- CAS RN: 1000068-42-7
- Product Code: starshine_CAS1000068-42-7
- Purity/Analytical method: >99.0%
-
-
2-(benzo[b]thiophen-7-yl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane
- CAS RN: 1000160-74-6
- Product Code: starshine_CAS1000160-74-6
- Purity/Analytical method: >99.0%
-
Benzo[b]thiophen-4-ylboronic acid pinacol ester
- CAS RN: 1000160-75-7
- Product Code: SSC-000058
![CAS 1000160-74-6 2-(benzo[b]thiophen-7-yl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000160-74-6.gif)
![CAS 1000160-75-7 Benzo[b]thiophen-4-ylboronic acid pinacol ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000160-75-7.gif)