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CAS 1072946-04-3 (3-((3-Chloro-4-fluorophenyl)carbamoyl)-phenyl)boronic acid molecular structure lightbox
CAS RN: 1072946-04-3

(3-((3-Chloro-4-fluorophenyl)carbamoyl)-phenyl)boronic acid

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Batchno.20250505 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1072946-04-3
  • Purity/Analytical Methods: >99.0%
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1072946-04-3 / [3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]boronic acid

N-(3-Chloro-4-fluorophenyl) 3-boronobenzamide | (3-((3-Chloro-4-fluorophenyl)carbamoyl)phenyl)boronic acid | MFCD09972110

Standard CAS: 1072946-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072946-04-3
Multi CAS
No
Molecular Formula
C13H10BClFNO3
Molecular Weight
293.490000
Exact Mass
293.042629
SMILES
B(C1=CC(=CC=C1)C(=O)NC2=CC(=C(C=C2)F)Cl)(O)O
InChI
InChI=1S/C13H10BClFNO3/c15-11-7-10(4-5-12(11)16)17-13(18)8-2-1-3-9(6-8)14(19)20/h1-7,19-20H,(H,17,18)
InChIKey
RSMFAQCLGXKQAT-UHFFFAOYSA-N
Synonyms
N-(3-Chloro-4-fluorophenyl) 3-boronobenzamide (3-((3-Chloro-4-fluorophenyl)carbamoyl)phenyl)boronic acid MFCD09972110 [3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]boronic acid (3-((3-Chloro-4-fluorophenyl)carbamoyl)-phenyl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
75.63
TPSA
69.56

LogP / Solubility

WLOGP
1.41
MLOGP
1.25
XLogP3
1.41
Consensus LogP
1.36
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

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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