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CAS 103987-83-3 1-Nitronaphthalene-2-carboxylic acid molecular structure lightbox
CAS RN: 103987-83-3

1-Nitronaphthalene-2-carboxylic acid

  • Product code: SSC-005662
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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 103987-83-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

103987-83-3 / 1-nitronaphthalene-2-carboxylic acid

1-Nitro-2-naphthoic acid | 1-Nitronaphthalene-2-carboxylic acid | MFCD06203335

Standard CAS: 103987-83-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103987-83-3
Multi CAS
No
Molecular Formula
C11H7NO4
Molecular Weight
217.180000
Exact Mass
217.037508
SMILES
C1=CC=C2C(=C1)C=CC(=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H7NO4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h1-6H,(H,13,14)
InChIKey
RMWJWWYYJRAOMD-UHFFFAOYSA-N
Synonyms
1-Nitro-2-naphthoic acid 1-Nitronaphthalene-2-carboxylic acid MFCD06203335 2-Naphthoic acid, 1-nitro- 1-Nitro-2-naphthoicacid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.56
TPSA
80.44

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
2.5
Consensus LogP
2.37
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

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

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