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CAS 1143026-45-2 2-Chloro-4-methyl-5-nitro-benzoic acid methyl ester molecular structure lightbox
CAS RN: 1143026-45-2

2-Chloro-4-methyl-5-nitro-benzoic acid methyl ester

  • Product code: SSC-014143
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g, 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1143026-45-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g ≥95% 5 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

1143026-45-2 / methyl 2-chloro-4-methyl-5-nitrobenzoate

methyl 2-chloro-4-methyl-5-nitrobenzoate | 2-Chloro-4-methyl-5-nitrobenzoic acid methyl ester | MFCD16875898

Standard CAS: 1143026-45-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1143026-45-2
Multi CAS
No
Molecular Formula
C9H8ClNO4
Molecular Weight
229.620000
Exact Mass
229.014185
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])C(=O)OC)Cl
InChI
InChI=1S/C9H8ClNO4/c1-5-3-7(10)6(9(12)15-2)4-8(5)11(13)14/h3-4H,1-2H3
InChIKey
MYJAKYQVMDBEOM-UHFFFAOYSA-N
Synonyms
methyl 2-chloro-4-methyl-5-nitrobenzoate 2-Chloro-4-methyl-5-nitrobenzoic acid methyl ester MFCD16875898 Benzoic acid, 2-chloro-4-methyl-5-nitro-, methyl ester SCHEMBL1788077

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
54.18
TPSA
69.44

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.6
Consensus LogP
2.34
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.46

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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