[email protected]
CAS 19806-43-0 2-[(2-nitrophenyl)thio]benzoic acid molecular structure lightbox
CAS RN: 19806-43-0

2-[(2-nitrophenyl)thio]benzoic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260510 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS19806-43-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

19806-43-0 / 2-(2-nitrophenyl)sulfanylbenzoic acid

Standard CAS: 19806-43-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19806-43-0
Multi CAS
No
Molecular Formula
C13H9NO4S
Molecular Weight
275.280000
Exact Mass
275.025229
SMILES
C1=CC=C(C(=C1)C(=O)O)SC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H9NO4S/c15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)
InChIKey
SUOKPGGNWNCXQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.62
TPSA
80.44

LogP / Solubility

WLOGP
3.44
MLOGP
3.04
XLogP3
3.5
Consensus LogP
3.33
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): 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] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
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

Customers Also Viewed

Get In Touch

Contact Us