CAS RN: 1198772-66-5
Oct-7-enylboronic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260625 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1198772-66-5
- Purity/Analytical Methods: >99.0%
1198772-66-5 / oct-7-enylboronic acid
OCT-7-ENYLBORONIC ACID | OCT-7-EN-1-YLBORONIC ACID | MFCD16660277
Basic Information
CAS
1198772-66-5
Multi CAS
Yes
Molecular Formula
C8H17BO2
Molecular Weight
156.030000
Exact Mass
156.132160
SMILES
B(CCCCCCC=C)(O)O
InChI
InChI=1S/C8H17BO2/c1-2-3-4-5-6-7-8-9(10)11/h2,10-11H,1,3-8H2
InChIKey
NWZXPKHHIAAANV-UHFFFAOYSA-N
Synonyms
OCT-7-ENYLBORONIC ACID
OCT-7-EN-1-YLBORONIC ACID
MFCD16660277
Boronic acid, B-7-octen-1-yl-
Oct-7-en ylboronic acid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.28
TPSA
40.46
LogP / Solubility
WLOGP
1.6
MLOGP
1.4
XLogP3
1.6
Consensus LogP
1.53
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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)
-2.54
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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