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CAS 20839-78-5 2-((4-Methoxybenzyl)amino)acetic acid molecular structure lightbox
CAS RN: 20839-78-5

2-((4-Methoxybenzyl)amino)acetic acid

  • Product code: SSC-097970
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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: ＞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 20839-78-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

20839-78-5 / 2-[(4-methoxyphenyl)methylamino]acetic acid

Standard CAS: 20839-78-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20839-78-5
Multi CAS
No
Molecular Formula
C10H13NO3
Molecular Weight
195.210000
Exact Mass
195.089543
SMILES
COC1=CC=C(C=C1)CNCC(=O)O
InChI
InChI=1S/C10H13NO3/c1-14-9-4-2-8(3-5-9)6-11-7-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
InChIKey
QEOHOHDWOLGNLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.34
TPSA
58.56

LogP / Solubility

WLOGP
0.87
MLOGP
0.76
XLogP3
-1.4
Consensus LogP
0.08
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately 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)
-3.29

Drug-likeness / Medicinal Chemistry

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

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