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CAS 1888398-19-3 (7-cyano-9,9-dimethyl-9H-fluoren-2-yl)boronic acid molecular structure lightbox
CAS RN: 1888398-19-3

(7-cyano-9,9-dimethyl-9H-fluoren-2-yl)boronic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260615 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1888398-19-3
  • Purity/Analytical Methods: >99.0%
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1888398-19-3 / (7-cyano-9,9-dimethylfluoren-2-yl)boronic acid

Standard CAS: 1888398-19-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1888398-19-3
Multi CAS
No
Molecular Formula
C16H14BNO2
Molecular Weight
263.100000
Exact Mass
263.111759
SMILES
B(C1=CC2=C(C=C1)C3=C(C2(C)C)C=C(C=C3)C#N)(O)O
InChI
InChI=1S/C16H14BNO2/c1-16(2)14-7-10(9-18)3-5-12(14)13-6-4-11(17(19)20)8-15(13)16/h3-8,19-20H,1-2H3
InChIKey
HLWWLLJALLDDFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.55
TPSA
64.25

LogP / Solubility

WLOGP
1.54
MLOGP
1.37
XLogP3
1.54
Consensus LogP
1.48
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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