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CAS 19336-77-7 2-[(4-FLUOROPHENYL)CARBAMOYL]-BENZOIC ACID molecular structure lightbox
CAS RN: 19336-77-7

2-[(4-FLUOROPHENYL)CARBAMOYL]-BENZOIC ACID

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Batchno.20250621 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS19336-77-7
  • Purity/Analytical Methods: >99.0%
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19336-77-7 / 2-[(4-fluorophenyl)carbamoyl]benzoic acid

Standard CAS: 19336-77-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19336-77-7
Multi CAS
No
Molecular Formula
C14H10FNO3
Molecular Weight
259.230000
Exact Mass
259.064471
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C14H10FNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-8H,(H,16,17)(H,18,19)
InChIKey
FZGQSGHYCVVQEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.75
TPSA
66.4

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.7
Consensus LogP
2.64
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501

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