CAS RN: 848357-46-0
1H-Indole-1,6-dicarboxylic acid, 2-borono-, 1-(1,1-dimethylethyl) 6-methyl ester (9CI)
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-192502
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: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 3
- 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.
848357-46-0 / [6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
Basic Information
CAS
848357-46-0
Multi CAS
No
Molecular Formula
BC15H18NO6
Molecular Weight
319.120000
Exact Mass
319.122718
InChI
InChI=1S/C15H18BNO6/c1-15(2,3)23-14(19)17-11-7-10(13(18)22-4)6-5-9(11)8-12(17)16(20)21/h5-8,20-21H,1-4H3
InChIKey
KQMBSTUEOCJFKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
84.74
TPSA
97.99
LogP / Solubility
WLOGP
0.89
MLOGP
0.8
XLogP3
0.89
Consensus LogP
0.86
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.03
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
2.5
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