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CAS 10466-72-5 N-(2,4-Dinitrophenyl)-6-aminohexanoic Acid molecular structure lightbox
CAS RN: 10466-72-5

N-(2,4-Dinitrophenyl)-6-aminohexanoic Acid

  • Product code: SSC-006415
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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 10466-72-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

10466-72-5 / 6-(2,4-dinitroanilino)hexanoic acid

Dnp-aminocaproic acid | 6-N-(2,4-Dinitrophenyl)aminohexanoic acid | DTXSID20146636

Standard CAS: 10466-72-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10466-72-5
Multi CAS
Yes
Molecular Formula
C12H15N3O6
Molecular Weight
297.260000
Exact Mass
297.096085
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCCC(=O)O
InChI
InChI=1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)
InChIKey
ZYUWUKIAUDIXCQ-UHFFFAOYSA-N
Synonyms
Dnp-aminocaproic acid 6-N-(2,4-Dinitrophenyl)aminohexanoic acid DTXSID20146636 Hexanoic acid, 6-((2,4-dinitrophenyl)amino)- RefChem:920365

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
74.34
TPSA
135.61

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.8
Consensus LogP
2.54
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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