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CAS 16524-23-5 2-[(4-METHYLPHENYL)AMINO]BENZOIC ACID molecular structure lightbox
CAS RN: 16524-23-5

2-[(4-METHYLPHENYL)AMINO]BENZOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250813 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS16524-23-5
  • Purity/Analytical Methods: >99.0%
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16524-23-5 / 2-(4-methylanilino)benzoic acid

Standard CAS: 16524-23-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16524-23-5
Multi CAS
No
Molecular Formula
C14H13NO2
Molecular Weight
227.260000
Exact Mass
227.094629
SMILES
CC1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H13NO2/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKey
DEFSEYPSVLNHBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.86
TPSA
49.33

LogP / Solubility

WLOGP
3.44
MLOGP
3.03
XLogP3
4.7
Consensus LogP
3.72
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
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)
-1.67

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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