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CAS 15403-46-0 2,5-Diaminoterephthalic acid diethyl ester molecular structure lightbox
CAS RN: 15403-46-0

2,5-Diaminoterephthalic acid diethyl ester

  • Product code: SSC-063418
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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 15403-46-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

15403-46-0 / diethyl 2,5-diaminobenzene-1,4-dicarboxylate

Standard CAS: 15403-46-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15403-46-0
Multi CAS
No
Molecular Formula
C12H16N2O4
Molecular Weight
252.270000
Exact Mass
252.111007
SMILES
CCOC(=O)C1=CC(=C(C=C1N)C(=O)OCC)N
InChI
InChI=1S/C12H16N2O4/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6H,3-4,13-14H2,1-2H3
InChIKey
KMKCBOQRRWZRII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
67.18
TPSA
104.64

LogP / Solubility

WLOGP
1.2
MLOGP
1.07
XLogP3
2.1
Consensus LogP
1.46
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-3.4

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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