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CAS 1611-96-7 B-ALANINE, N-(P-ETHOXYPHENYL)- molecular structure lightbox
CAS RN: 1611-96-7

B-ALANINE, N-(P-ETHOXYPHENYL)-

  • Product code: SSC-068844
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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 1611-96-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1611-96-7 / 3-(4-ethoxyanilino)propanoic acid

Standard CAS: 1611-96-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1611-96-7
Multi CAS
No
Molecular Formula
C11H15NO3
Molecular Weight
209.240000
Exact Mass
209.105193
SMILES
CCOC1=CC=C(C=C1)NCCC(=O)O
InChI
InChI=1S/C11H15NO3/c1-2-15-10-5-3-9(4-6-10)12-8-7-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14)
InChIKey
YMRJRBOPDOSMOW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.35
TPSA
58.56

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
2.3
Consensus LogP
2
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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