CAS RN: 1072951-95-1
2-BROMO-3-BUTOXY-6-FLUOROPHENYLBORONIC ACID
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS1072951-95-1
- Purity/Analytical Methods: >99.0%
1072951-95-1 / (2-bromo-3-butoxy-6-fluorophenyl)boronic acid
2-Bromo-3-butoxy-6-fluorophenylboronic acid | (2-Bromo-3-butoxy-6-fluorophenyl)boronic acid | MFCD08276824
Basic Information
CAS
1072951-95-1
Multi CAS
No
Molecular Formula
C10H13BBrFO3
Molecular Weight
290.920000
Exact Mass
290.012520
SMILES
B(C1=C(C=CC(=C1Br)OCCCC)F)(O)O
InChI
InChI=1S/C10H13BBrFO3/c1-2-3-6-16-8-5-4-7(13)9(10(8)12)11(14)15/h4-5,14-15H,2-3,6H2,1H3
InChIKey
RMDWMUWZAKPUFW-UHFFFAOYSA-N
Synonyms
2-Bromo-3-butoxy-6-fluorophenylboronic acid
(2-Bromo-3-butoxy-6-fluorophenyl)boronic acid
MFCD08276824
(2-Bromo-3-butoxy-6-fluoro-phenyl)boronic acid
(2-Bromo-3-butoxy-6-fluorophenyl)boronicacid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.33
TPSA
49.69
LogP / Solubility
WLOGP
1.45
MLOGP
1.28
XLogP3
1.45
Consensus LogP
1.39
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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)
-3.47
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
Customers Also Viewed
-
2-ISOBUTOXY-6-METHOXYPHENYLBORONIC ACID
- CAS RN: 1072951-97-3
- Product Code: starshine_CAS1072951-97-3
- Purity/Analytical method: >99.0%
-
-
-
-
3-ETHYLSULFINYLPHENYLBORONIC ACID
- CAS RN: 1072952-07-8
- Product Code: starshine_CAS1072952-07-8
- Purity/Analytical method: >99.0%
-
