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CAS 284660-86-2 2-Methoxycarbonylindole-5-boronicacid molecular structure lightbox
CAS RN: 284660-86-2

2-Methoxycarbonylindole-5-boronicacid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260407 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS284660-86-2
  • Purity/Analytical Methods: >99.0%
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284660-86-2 / (2-methoxycarbonyl-1H-indol-5-yl)boronic acid

Standard CAS: 284660-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
284660-86-2
Multi CAS
No
Molecular Formula
C10H10BNO4
Molecular Weight
219.000000
Exact Mass
219.070288
SMILES
B(C1=CC2=C(C=C1)NC(=C2)C(=O)OC)(O)O
InChI
InChI=1S/C10H10BNO4/c1-16-10(13)9-5-6-4-7(11(14)15)2-3-8(6)12-9/h2-5,12,14-15H,1H3
InChIKey
CCQSNIWHVJIPJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
59.46
TPSA
82.55

LogP / Solubility

WLOGP
-0.37
MLOGP
-0.32
XLogP3
-0.37
Consensus LogP
-0.35
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
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)
-4.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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