CAS RN: 2096338-86-0
2-Bromo-4-isopropylphenylboronic acid
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2096338-86-0
- Purity/Analytical Methods: >99.0%
2096338-86-0 / (2-bromo-4-propan-2-ylphenyl)boronic acid
Basic Information
CAS
2096338-86-0
Multi CAS
No
Molecular Formula
C9H12BBrO2
Molecular Weight
242.910000
Exact Mass
242.011370
SMILES
B(C1=C(C=C(C=C1)C(C)C)Br)(O)O
InChI
InChI=1S/C9H12BBrO2/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6,12-13H,1-2H3
InChIKey
YEHIZUUXYLXRNS-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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