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CAS 161265-32-3 3-(2-carboxyethyl)benzoic acid molecular structure lightbox
CAS RN: 161265-32-3

3-(2-carboxyethyl)benzoic acid

  • Product code: SSC-068937
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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 161265-32-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

161265-32-3 / 3-(2-carboxyethyl)benzoic acid

Standard CAS: 161265-32-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161265-32-3
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
C1=CC(=CC(=C1)C(=O)O)CCC(=O)O
InChI
InChI=1S/C10H10O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)(H,13,14)
InChIKey
XUOCLOJWCPUKCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.36
TPSA
74.6

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.8
Consensus LogP
1.48
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.91

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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