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CAS 2377611-13-5 3-Cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid molecular structure lightbox
CAS RN: 2377611-13-5

3-Cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260530 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2377611-13-5
  • Purity/Analytical Methods: >99.0%
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2377611-13-5 / 3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Standard CAS: 2377611-13-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2377611-13-5
Multi CAS
No
Molecular Formula
C14H16BNO4
Molecular Weight
273.090000
Exact Mass
273.117238
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(=O)O)C#N
InChI
InChI=1S/C14H16BNO4/c1-13(2)14(3,4)20-15(19-13)11-6-9(8-16)5-10(7-11)12(17)18/h5-7H,1-4H3,(H,17,18)
InChIKey
RATFSBRQBGWPSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.83
TPSA
79.55

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
1.56
Consensus LogP
1.5
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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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