[email protected]
CAS 1400809-84-8 (3-Fluoro-4′-butyl[1,1′-biphenyl]-4-yl)boronic acid molecular structure lightbox
CAS RN: 1400809-84-8

(3-Fluoro-4′-butyl[1,1′-biphenyl]-4-yl)boronic acid

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260330 1g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20260625 25g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250610 5g In stock Tianjin, Chengdu Inquiry
  • Product code: starshine_CAS1400809-84-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1400809-84-8 / [4-(4-butylphenyl)-2-fluorophenyl]boronic acid

Standard CAS: 1400809-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1400809-84-8
Multi CAS
No
Molecular Formula
C16H18BFO2
Molecular Weight
272.100000
Exact Mass
272.138388
SMILES
B(C1=C(C=C(C=C1)C2=CC=C(C=C2)CCCC)F)(O)O
InChI
InChI=1S/C16H18BFO2/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-15(17(19)20)16(18)11-14/h5-11,19-20H,2-4H2,1H3
InChIKey
GGVROXPECQCGRD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
80.27
TPSA
40.46

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.52
Consensus LogP
2.42
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

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

Customers Also Viewed

Get In Touch

Contact Us