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CAS 1204518-43-3 5 – chloro-4 – Methyl-2- nitro – benzoic acid isopropyl ester molecular structure lightbox
CAS RN: 1204518-43-3

5 – chloro-4 – Methyl-2- nitro – benzoic acid isopropyl ester

  • Product code: SSC-021450
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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: 0.25g
  • 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 1204518-43-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1204518-43-3 / propan-2-yl 5-chloro-4-methyl-2-nitrobenzoate

Isopropyl 5-chloro-4-methyl-2-nitrobenzoate | propan-2-yl 5-chloro-4-methyl-2-nitrobenzoate | MFCD27976845

Standard CAS: 1204518-43-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1204518-43-3
Multi CAS
No
Molecular Formula
C11H12ClNO4
Molecular Weight
257.670000
Exact Mass
257.045486
SMILES
CC1=CC(=C(C=C1Cl)C(=O)OC(C)C)[N+](=O)[O-]
InChI
InChI=1S/C11H12ClNO4/c1-6(2)17-11(14)8-5-9(12)7(3)4-10(8)13(15)16/h4-6H,1-3H3
InChIKey
PKLKKNXHDDASGV-UHFFFAOYSA-N
Synonyms
Isopropyl 5-chloro-4-methyl-2-nitrobenzoate propan-2-yl 5-chloro-4-methyl-2-nitrobenzoate MFCD27976845 5 - chloro-4 - methyl-2- nitro - benzoic acidisopropyl ester 1-Methylethyl 5-Chloro-4-methyl-2-nitrobenzoate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
63.39
TPSA
69.44

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
3.4
Consensus LogP
3.09
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-2.08

Drug-likeness / Medicinal Chemistry

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

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