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CAS 10242-12-3 5-Nitrobenzofuran-2-carboxylic Acid molecular structure lightbox
CAS RN: 10242-12-3

5-Nitrobenzofuran-2-carboxylic Acid

  • Product code: SSC-003702
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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: ＞97%
  • 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 10242-12-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

10242-12-3 / 5-nitro-1-benzofuran-2-carboxylic acid

5-Nitrobenzofuran-2-carboxylic acid | DTXSID90363111 | RefChem:304443

Standard CAS: 10242-12-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10242-12-3
Multi CAS
No
Molecular Formula
C9H5NO5
Molecular Weight
207.140000
Exact Mass
207.016772
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C=C(O2)C(=O)O
InChI
InChI=1S/C9H5NO5/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
InChIKey
LZKWLHXJPIKJSJ-UHFFFAOYSA-N
Synonyms
5-Nitrobenzofuran-2-carboxylic acid DTXSID90363111 RefChem:304443 DTXCID40314158 5-nitro-1-benzofuran-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.83
TPSA
93.58

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.2
Consensus LogP
2.01
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-2.54

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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