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CAS 142314-70-3 2-FORMYL-6-NITROBENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 142314-70-3

2-FORMYL-6-NITROBENZOIC ACID METHYL ESTER

  • Product code: SSC-053183
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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: ＞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 142314-70-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

142314-70-3 / methyl 2-formyl-6-nitrobenzoate

Standard CAS: 142314-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142314-70-3
Multi CAS
No
Molecular Formula
C9H7NO5
Molecular Weight
209.160000
Exact Mass
209.032422
SMILES
COC(=O)C1=C(C=CC=C1[N+](=O)[O-])C=O
InChI
InChI=1S/C9H7NO5/c1-15-9(12)8-6(5-11)3-2-4-7(8)10(13)14/h2-5H,1H3
InChIKey
UFSGWOAUSVQOQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
49.82
TPSA
86.51

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
1
Consensus LogP
1.08
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.15

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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