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CAS 116435-81-5 2-(4-amino-2-nitrophenyl)acetic acid molecular structure lightbox
CAS RN: 116435-81-5

2-(4-amino-2-nitrophenyl)acetic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251123 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-016473
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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: 1g
  • 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 116435-81-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

116435-81-5 / 2-(4-amino-2-nitrophenyl)acetic acid

2-(4-amino-2-nitrophenyl)acetic acid | (4-Amino-2-nitrophenyl)acetic acid | 2-(4-amino-2-nitrophenyl)aceticacid

Standard CAS: 116435-81-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116435-81-5
Multi CAS
No
Molecular Formula
C8H8N2O4
Molecular Weight
196.160000
Exact Mass
196.048407
SMILES
C1=CC(=C(C=C1N)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C8H8N2O4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3,9H2,(H,11,12)
InChIKey
UBGCICBDSCTWSL-UHFFFAOYSA-N
Synonyms
2-(4-amino-2-nitrophenyl)acetic acid (4-Amino-2-nitrophenyl)acetic acid 2-(4-amino-2-nitrophenyl)aceticacid MFCD01110332 2-(4-amino-2-nitro-phenyl)acetic Acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.85
TPSA
106.46

LogP / Solubility

WLOGP
0.8
MLOGP
0.71
XLogP3
0.5
Consensus LogP
0.67
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

Drug-likeness / Medicinal Chemistry

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

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