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CAS 90537-46-5 2-Chloro-4-Methoxy-5-nitro-benzoic acid Methyl ester molecular structure lightbox
CAS RN: 90537-46-5

2-Chloro-4-Methoxy-5-nitro-benzoic acid Methyl ester

  • Product code: SSC-203060
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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 90537-46-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

90537-46-5 / methyl 2-chloro-4-methoxy-5-nitrobenzoate

Standard CAS: 90537-46-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90537-46-5
Multi CAS
No
Molecular Formula
C9H8CLNO5
Molecular Weight
245.610000
Exact Mass
245.009100
InChI
InChI=1S/C9H8ClNO5/c1-15-8-4-6(10)5(9(12)16-2)3-7(8)11(13)14/h3-4H,1-2H3
InChIKey
CTRKTHJHCFTDHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
56
TPSA
78.67

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.2
Consensus LogP
2.01
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

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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