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CAS 2084-13-1 3-(carboxymethyl)benzoic acid molecular structure lightbox
CAS RN: 2084-13-1

3-(carboxymethyl)benzoic acid

  • Product code: SSC-097975
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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 2084-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2084-13-1 / 3-(carboxymethyl)benzoic acid

Standard CAS: 2084-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2084-13-1
Multi CAS
No
Molecular Formula
C9H8O4
Molecular Weight
180.160000
Exact Mass
180.042259
SMILES
C1=CC(=CC(=C1)C(=O)O)CC(=O)O
InChI
InChI=1S/C9H8O4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
QNUWEXSGZVBMDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.74
TPSA
74.6

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
1.1
Consensus LogP
1
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-3.1

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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