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CAS 2121514-07-4 4-Cyclopropyl-2-methylphenylboronic acid molecular structure lightbox
CAS RN: 2121514-07-4

4-Cyclopropyl-2-methylphenylboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 10mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2121514-07-4
  • Purity/Analytical Methods: >99.0%
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2121514-07-4 / (4-cyclopropyl-2-methylphenyl)boronic acid

Standard CAS: 2121514-07-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121514-07-4
Multi CAS
No
Molecular Formula
C10H13BO2
Molecular Weight
176.020000
Exact Mass
176.100860
SMILES
B(C1=C(C=C(C=C1)C2CC2)C)(O)O
InChI
InChI=1S/C10H13BO2/c1-7-6-9(8-2-3-8)4-5-10(7)11(12)13/h4-6,8,12-13H,2-3H2,1H3
InChIKey
YAXRAZBEKCHQRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.98
TPSA
40.46

LogP / Solubility

WLOGP
0.55
MLOGP
0.48
XLogP3
0.55
Consensus LogP
0.53
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-3.4

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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