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CAS 116435-82-6 BENZENEACETIC ACID, 4-AMINO-3-NITRO- molecular structure lightbox
CAS RN: 116435-82-6

BENZENEACETIC ACID, 4-AMINO-3-NITRO-

  • Product code: SSC-016474
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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 116435-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

116435-82-6 / 2-(4-amino-3-nitrophenyl)acetic acid

2-(4-Amino-3-nitrophenyl)acetic acid | Benzeneacetic acid, 4-amino-3-nitro- | MFCD09842459

Standard CAS: 116435-82-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116435-82-6
Multi CAS
Yes
Molecular Formula
C8H8N2O4
Molecular Weight
196.160000
Exact Mass
196.048407
SMILES
C1=CC(=C(C=C1CC(=O)O)[N+](=O)[O-])N
InChI
InChI=1S/C8H8N2O4/c9-6-2-1-5(4-8(11)12)3-7(6)10(13)14/h1-3H,4,9H2,(H,11,12)
InChIKey
GOYNTGDWVOXIIX-UHFFFAOYSA-N
Synonyms
2-(4-Amino-3-nitrophenyl)acetic acid Benzeneacetic acid, 4-amino-3-nitro- MFCD09842459 4-AMINO-3-NITROPHENYLACETIC ACID (4-Amino-3-nitrophenyl)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
1.1
Consensus LogP
0.87
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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