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CAS 2225179-87-1 (4-ethylpyrimidin-5-yl)boronic acid molecular structure lightbox
CAS RN: 2225179-87-1

(4-ethylpyrimidin-5-yl)boronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260211 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINE890068
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2225179-87-1 / (4-ethylpyrimidin-5-yl)boronic acid

Standard CAS: 2225179-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2225179-87-1
Multi CAS
No
Molecular Formula
C6H9BN2O2
Molecular Weight
151.960000
Exact Mass
152.075708
SMILES
B(C1=CN=CN=C1CC)(O)O
InChI
InChI=1S/C6H9BN2O2/c1-2-6-5(7(10)11)3-8-4-9-6/h3-4,10-11H,2H2,1H3
InChIKey
ZXUQJGARAXFYOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41.24
TPSA
66.24

LogP / Solubility

WLOGP
-1.28
MLOGP
-1.13
XLogP3
-1.28
Consensus LogP
-1.23
Log S (ESOL)
-0.25
Class (ESOL)
Very soluble
Log S (Ali)
0.12
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.18
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-4.56

Drug-likeness / Medicinal Chemistry

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

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