Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1641540-51-3 / (3-ethyl-4-hydroxyphenyl)boronic acid
Basic Information
CAS
1641540-51-3
Multi CAS
No
Molecular Formula
C8H11BO3
Molecular Weight
165.980000
Exact Mass
166.080124
SMILES
B(C1=CC(=C(C=C1)O)CC)(O)O
InChI
InChI=1S/C8H11BO3/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5,10-12H,2H2,1H3
InChIKey
FUCKYGXSEBDTGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
47.31
TPSA
60.69
LogP / Solubility
WLOGP
-0.37
MLOGP
-0.33
XLogP3
-0.37
Consensus LogP
-0.36
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.68
Class (SILICOS-IT)
Very 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)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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