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CAS 1451390-87-6 3-Bromo-5-isopropylphenylboronic acid molecular structure lightbox
CAS RN: 1451390-87-6

3-Bromo-5-isopropylphenylboronic acid

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260411 1g Out of stock Inquiry
Batchno.20260428 250mg In stock Shenzhen, Tianjin Inquiry
Batchno.20260628 5g Out of stock Inquiry
  • Product code: starshine_CAS1451390-87-6
  • Purity/Analytical Methods: >99.0%
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1451390-87-6 / (3-bromo-5-propan-2-ylphenyl)boronic acid

Standard CAS: 1451390-87-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1451390-87-6
Multi CAS
No
Molecular Formula
C9H12BBrO2
Molecular Weight
242.910000
Exact Mass
242.011370
SMILES
B(C1=CC(=CC(=C1)Br)C(C)C)(O)O
InChI
InChI=1S/C9H12BBrO2/c1-6(2)7-3-8(10(12)13)5-9(11)4-7/h3-6,12-13H,1-2H3
InChIKey
DNQVEISBEIMQOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.06
TPSA
40.46

LogP / Solubility

WLOGP
1.25
MLOGP
1.11
XLogP3
1.25
Consensus LogP
1.2
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-3.31

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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