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CAS 1256345-50-2 5-(1-Cyanocyclopropyl)-2-fluorophenylboronic acid molecular structure lightbox
CAS RN: 1256345-50-2

5-(1-Cyanocyclopropyl)-2-fluorophenylboronic acid

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260521 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250219 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250322 5g In stock Shenzhen Inquiry
  • Product code: starshine_CAS1256345-50-2
  • Purity/Analytical Methods: >99.0%
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1256345-50-2 / [5-(1-cyanocyclopropyl)-2-fluorophenyl]boronic acid

Standard CAS: 1256345-50-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1256345-50-2
Multi CAS
No
Molecular Formula
C10H9BFNO2
Molecular Weight
205.000000
Exact Mass
205.071037
SMILES
B(C1=C(C=CC(=C1)C2(CC2)C#N)F)(O)O
InChI
InChI=1S/C10H9BFNO2/c12-9-2-1-7(5-8(9)11(14)15)10(6-13)3-4-10/h1-2,5,14-15H,3-4H2
InChIKey
JKWXKJVCALEGGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.75
TPSA
64.25

LogP / Solubility

WLOGP
0.06
MLOGP
0.05
XLogP3
0.06
Consensus LogP
0.06
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
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)
-3.93

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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