CAS RN: 1135871-85-0
B-(5,6,7,8-Tetrahydro-8-oxo-2-naphthalenyl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250308 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1135871-85-0
- Purity/Analytical Methods: >99.0%
1135871-85-0 / (8-oxo-6,7-dihydro-5H-naphthalen-2-yl)boronic acid
(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)boronic acid | (8-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid | MFCD28122670
Basic Information
CAS
1135871-85-0
Multi CAS
No
Molecular Formula
C10H11BO3
Molecular Weight
190.010000
Exact Mass
190.080124
SMILES
B(C1=CC2=C(CCCC2=O)C=C1)(O)O
InChI
InChI=1S/C10H11BO3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6,13-14H,1-3H2
InChIKey
SXFJBJJYSFLTMC-UHFFFAOYSA-N
Synonyms
(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)boronic acid
(8-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid
MFCD28122670
B-(5,6,7,8-Tetrahydro-8-oxo-2-naphthalenyl)boronic acid
SCHEMBL2627981
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.54
TPSA
57.53
LogP / Solubility
WLOGP
-0.11
MLOGP
-0.1
XLogP3
-0.11
Consensus LogP
-0.11
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.92
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)
-3.96
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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