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CAS 19176-60-4 4-Nitrophenyl 2-Aminobenzoate molecular structure lightbox
CAS RN: 19176-60-4

4-Nitrophenyl 2-Aminobenzoate

  • Product code: SSC-089806
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 19176-60-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

19176-60-4 / (4-nitrophenyl) 2-aminobenzoate

Standard CAS: 19176-60-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19176-60-4
Multi CAS
No
Molecular Formula
C13H10N2O4
Molecular Weight
258.230000
Exact Mass
258.064057
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C13H10N2O4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H,14H2
InChIKey
IFHJJPYCVMFLMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.91
TPSA
95.46

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
3.3
Consensus LogP
2.61
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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