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CAS 1260834-31-8 2-cyano-3-nitrobenzoic acid molecular structure lightbox
CAS RN: 1260834-31-8

2-cyano-3-nitrobenzoic acid

  • Product code: SSC-032194
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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 1260834-31-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1260834-31-8 / 2-cyano-3-nitrobenzoic acid

Standard CAS: 1260834-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260834-31-8
Multi CAS
No
Molecular Formula
C8H4N2O4
Molecular Weight
192.130000
Exact Mass
192.017107
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])C#N)C(=O)O
InChI
InChI=1S/C8H4N2O4/c9-4-6-5(8(11)12)2-1-3-7(6)10(13)14/h1-3H,(H,11,12)
InChIKey
DFPVVWZPOOLICC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.77
TPSA
104.23

LogP / Solubility

WLOGP
1.16
MLOGP
1.02
XLogP3
0.9
Consensus LogP
1.03
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately 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)
-3.07

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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