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CAS 1418117-86-8 2-(2,4-Dinitrophenyl)butanoic Acid molecular structure lightbox
CAS RN: 1418117-86-8

2-(2,4-Dinitrophenyl)butanoic Acid

  • Product code: SSC-052505
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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
  • 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 1418117-86-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Hong Kong Inquiry
5g >95% 2 In Stock Beijing Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry

1418117-86-8 / 2-(2,4-dinitrophenyl)butanoic acid

Standard CAS: 1418117-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1418117-86-8
Multi CAS
No
Molecular Formula
C10H10N2O6
Molecular Weight
254.200000
Exact Mass
254.053886
SMILES
CCC(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C10H10N2O6/c1-2-7(10(13)14)8-4-3-6(11(15)16)5-9(8)12(17)18/h3-5,7H,2H2,1H3,(H,13,14)
InChIKey
HCGPXJPXFRMKMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.42
TPSA
123.58

LogP / Solubility

WLOGP
2.08
MLOGP
1.84
XLogP3
2
Consensus LogP
1.97
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.79

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
2

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