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CAS 1217500-86-1 [2-(BENZYLOXY)PYRIMIDIN-5-YL]BORONIC ACID molecular structure lightbox
CAS RN: 1217500-86-1

[2-(BENZYLOXY)PYRIMIDIN-5-YL]BORONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251008 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1217500-86-1
  • Purity/Analytical Methods: >99.0%
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1217500-86-1 / (2-phenylmethoxypyrimidin-5-yl)boronic acid

Standard CAS: 1217500-86-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217500-86-1
Multi CAS
No
Molecular Formula
C11H11BN2O3
Molecular Weight
230.030000
Exact Mass
230.086272
SMILES
B(C1=CN=C(N=C1)OCC2=CC=CC=C2)(O)O
InChI
InChI=1S/C11H11BN2O3/c15-12(16)10-6-13-11(14-7-10)17-8-9-4-2-1-3-5-9/h1-7,15-16H,8H2
InChIKey
CYHDQODLSLRGRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.63
TPSA
75.47

LogP / Solubility

WLOGP
-0.26
MLOGP
-0.23
XLogP3
-0.26
Consensus LogP
-0.25
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
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)
-4.31

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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