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CAS 100418-47-1 Methyl 4-Chloro-2,6-dinitrobenzoate molecular structure lightbox
CAS RN: 100418-47-1

Methyl 4-Chloro-2,6-dinitrobenzoate

  • Product code: SSC-000988
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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, 0.25g, 0.1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 100418-47-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

100418-47-1 / methyl 4-chloro-2,6-dinitrobenzoate

Methyl 4-Chloro-2,6-dinitrobenzoate | MFCD18651711 | 4-chloro-2,6-dinitroBenzoic acid methyl ester

Standard CAS: 100418-47-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100418-47-1
Multi CAS
Yes
Molecular Formula
C8H5ClN2O6
Molecular Weight
260.590000
Exact Mass
259.983614
SMILES
COC(=O)C1=C(C=C(C=C1[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H5ClN2O6/c1-17-8(12)7-5(10(13)14)2-4(9)3-6(7)11(15)16/h2-3H,1H3
InChIKey
UANMWPWYANJDGT-UHFFFAOYSA-N
Synonyms
Methyl 4-Chloro-2,6-dinitrobenzoate MFCD18651711 4-chloro-2,6-dinitroBenzoic acid methyl ester SCHEMBL10799781 DTXSID90603504

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
56.1
TPSA
112.58

LogP / Solubility

WLOGP
1.94
MLOGP
1.72
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-2.93

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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