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CAS 682804-28-0 3-AMINO-3-(4,5-DIMETHOXY-2-NITRO-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 682804-28-0

3-AMINO-3-(4,5-DIMETHOXY-2-NITRO-PHENYL)-PROPIONIC ACID

  • Product code: SSC-178004
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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: 5g
  • 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 682804-28-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

682804-28-0 / 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid

Standard CAS: 682804-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
682804-28-0
Multi CAS
No
Molecular Formula
C11H14N2O6
Molecular Weight
270.240000
Exact Mass
270.085186
InChI
InChI=1S/C11H14N2O6/c1-18-9-3-6(7(12)4-11(14)15)8(13(16)17)5-10(9)19-2/h3,5,7H,4,12H2,1-2H3,(H,14,15)
InChIKey
ZDNOZXAOAKAJGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
65.38
TPSA
124.92

LogP / Solubility

WLOGP
1.09
MLOGP
0.96
XLogP3
-2.2
Consensus LogP
-0.05
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6

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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