CAS RN: 1072951-84-8
3-BROMO-5-BUTOXYPHENYLBORONIC ACID
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- Product code: starshine_CAS1072951-84-8
- Purity/Analytical Methods: >99.0%
1072951-84-8 / (3-bromo-5-butoxyphenyl)boronic acid
3-Bromo-5-butoxyphenylboronic acid | (3-Bromo-5-butoxyphenyl)boronic acid | MFCD08457637
Basic Information
CAS
1072951-84-8
Multi CAS
Yes
Molecular Formula
C10H14BBrO3
Molecular Weight
272.930000
Exact Mass
272.021940
SMILES
B(C1=CC(=CC(=C1)Br)OCCCC)(O)O
InChI
InChI=1S/C10H14BBrO3/c1-2-3-4-15-10-6-8(11(13)14)5-9(12)7-10/h5-7,13-14H,2-4H2,1H3
InChIKey
OWWZXOTWNAQSTF-UHFFFAOYSA-N
Synonyms
3-Bromo-5-butoxyphenylboronic acid
(3-Bromo-5-butoxyphenyl)boronic acid
MFCD08457637
(3-Bromo-5-butoxyphenyl)boronicacid
SCHEMBL16687425
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.37
TPSA
49.69
LogP / Solubility
WLOGP
1.31
MLOGP
1.16
XLogP3
1.31
Consensus LogP
1.26
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-3.46
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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