CAS RN: 1628684-10-5
(4-Chloro-2-fluoro-6-methoxyphenyl)boronic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1628684-10-5
- Purity/Analytical Methods: >99.0%
1628684-10-5 / (4-chloro-2-fluoro-6-methoxyphenyl)boronic acid
Basic Information
CAS
1628684-10-5
Multi CAS
No
Molecular Formula
C7H7BClFO3
Molecular Weight
204.390000
Exact Mass
204.016080
SMILES
B(C1=C(C=C(C=C1F)Cl)OC)(O)O
InChI
InChI=1S/C7H7BClFO3/c1-13-6-3-4(9)2-5(10)7(6)8(11)12/h2-3,11-12H,1H3
InChIKey
GEHVMMGKDMOFQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.79
TPSA
49.69
LogP / Solubility
WLOGP
0.17
MLOGP
0.15
XLogP3
0.17
Consensus LogP
0.16
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
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)
-3.85
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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