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CAS 179688-27-8 Ethyl 4,5-bis(2-methoxyethoxy)-2-aminobenzoate molecular structure lightbox
CAS RN: 179688-27-8

Ethyl 4,5-bis(2-methoxyethoxy)-2-aminobenzoate

  • Product code: SSC-080063
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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: 25g
  • Available purity: ＞97%
  • 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 179688-27-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

179688-27-8 / ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate

Standard CAS: 179688-27-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179688-27-8
Multi CAS
No
Molecular Formula
C15H23NO6
Molecular Weight
313.350000
Exact Mass
313.152537
SMILES
CCOC(=O)C1=CC(=C(C=C1N)OCCOC)OCCOC
InChI
InChI=1S/C15H23NO6/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3/h9-10H,4-8,16H2,1-3H3
InChIKey
YZOWMIHUDJVXBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
1
Molar refractivity
81.55
TPSA
89.24

LogP / Solubility

WLOGP
1.5
MLOGP
1.33
XLogP3
1.7
Consensus LogP
1.51
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-3.57

Drug-likeness / Medicinal Chemistry

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

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