CAS RN: 1218789-50-4
3-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1218789-50-4
- Purity/Analytical Methods: >99.0%
1218789-50-4 / 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
Basic Information
CAS
1218789-50-4
Multi CAS
No
Molecular Formula
C12H16BBrO3
Molecular Weight
298.970000
Exact Mass
298.037590
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Br)O
InChI
InChI=1S/C12H16BBrO3/c1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8/h5-7,15H,1-4H3
InChIKey
SZNZHUSGGFDSIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.52
TPSA
38.69
LogP / Solubility
WLOGP
2.45
MLOGP
2.17
XLogP3
2.45
Consensus LogP
2.36
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly 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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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