CAS RN: 1150114-39-8
5-Bromo-2,3-methylenedioxyphenylboronic acid
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1150114-39-8
- Purity/Analytical Methods: >99.0%
1150114-39-8 / (6-bromo-1,3-benzodioxol-4-yl)boronic acid
(6-Bromobenzo[d][1,3]dioxol-4-yl)boronic acid | 5-Bromo-2,3-methylenedioxyphenylboronic acid | (6-bromo-1,3-benzodioxol-4-yl)boronic acid
Basic Information
CAS
1150114-39-8
Multi CAS
Yes
Molecular Formula
C7H6BBrO4
Molecular Weight
244.840000
Exact Mass
243.954250
SMILES
B(C1=CC(=CC2=C1OCO2)Br)(O)O
InChI
InChI=1S/C7H6BBrO4/c9-4-1-5(8(10)11)7-6(2-4)12-3-13-7/h1-2,10-11H,3H2
InChIKey
IYXFZDKGXKBASE-UHFFFAOYSA-N
Synonyms
(6-Bromobenzo[d][1,3]dioxol-4-yl)boronic acid
5-Bromo-2,3-methylenedioxyphenylboronic acid
(6-bromo-1,3-benzodioxol-4-yl)boronic acid
MFCD11855838
Boronic acid, B-(6-bromo-1,3-benzodioxol-4-yl)-
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.09
TPSA
58.92
LogP / Solubility
WLOGP
-0.14
MLOGP
-0.12
XLogP3
-0.14
Consensus LogP
-0.13
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
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)
-4.31
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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