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CAS 20940-75-4 2-(3-methoxybenzyl)succinic acid molecular structure lightbox
CAS RN: 20940-75-4

2-(3-methoxybenzyl)succinic acid

  • Product code: SSC-099203
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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 20940-75-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

20940-75-4 / 2-[(3-methoxyphenyl)methyl]butanedioic acid

Standard CAS: 20940-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20940-75-4
Multi CAS
No
Molecular Formula
C12H14O5
Molecular Weight
238.240000
Exact Mass
238.084124
SMILES
COC1=CC=CC(=C1)CC(CC(=O)O)C(=O)O
InChI
InChI=1S/C12H14O5/c1-17-10-4-2-3-8(6-10)5-9(12(15)16)7-11(13)14/h2-4,6,9H,5,7H2,1H3,(H,13,14)(H,15,16)
InChIKey
FMZYGPLENOEZAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.08
TPSA
83.83

LogP / Solubility

WLOGP
1.41
MLOGP
1.25
XLogP3
1.2
Consensus LogP
1.29
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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