CAS RN: 2377609-81-7
1-BOC-6-(Methoxycarbonyl)indole-3-boronic acid pinacol ester
- Product code: SSC-115688
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: 4
- 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.
2377609-81-7 / 1-O-tert-butyl 6-O-methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1,6-dicarboxylate
Basic Information
CAS
2377609-81-7
Multi CAS
No
Molecular Formula
C21H28BNO6
Molecular Weight
401.300000
Exact Mass
401.200968
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC(=C3)C(=O)OC)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H28BNO6/c1-19(2,3)27-18(25)23-12-15(22-28-20(4,5)21(6,7)29-22)14-10-9-13(11-16(14)23)17(24)26-8/h9-12H,1-8H3
InChIKey
JWWJLMSXACHNRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.52
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
110.63
TPSA
75.99
LogP / Solubility
WLOGP
3.51
MLOGP
3.11
XLogP3
3.51
Consensus LogP
3.38
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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