CAS RN: 1334221-34-9
6-Isopropoxynaphthalene-2-boronic acid
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1334221-34-9
- Purity/Analytical Methods: >99.0%
1334221-34-9 / (6-propan-2-yloxynaphthalen-2-yl)boronic acid
Basic Information
CAS
1334221-34-9
Multi CAS
No
Molecular Formula
C13H15BO3
Molecular Weight
230.070000
Exact Mass
230.111425
SMILES
B(C1=CC2=C(C=C1)C=C(C=C2)OC(C)C)(O)O
InChI
InChI=1S/C13H15BO3/c1-9(2)17-13-6-4-10-7-12(14(15)16)5-3-11(10)8-13/h3-9,15-16H,1-2H3
InChIKey
UDPYKUBNWRQNAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.54
TPSA
49.69
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
1.31
Consensus LogP
1.26
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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