CAS RN: 213318-44-6
1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)
- Product code: SSC-101843
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 10g, 25g, 5g, 100g
- Available purity: >97%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | >97% | 5 In Stock | Shanghai | Inquiry |
| 25g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 2 In Stock | Hong Kong | Inquiry |
213318-44-6 / [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
Basic Information
CAS
213318-44-6
Multi CAS
No
Molecular Formula
C13H16BNO4
Molecular Weight
261.080000
Exact Mass
261.117238
SMILES
B(C1=CC2=CC=CC=C2N1C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18/h4-8,17-18H,1-3H3
InChIKey
SVIBPSNFXYUOFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.4
TPSA
71.69
LogP / Solubility
WLOGP
1.1
MLOGP
0.98
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
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
1.5
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