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CAS 21683-86-3 3-(1-BENZOFURAN-2-YL)PROPANOIC ACID molecular structure lightbox
CAS RN: 21683-86-3

3-(1-BENZOFURAN-2-YL)PROPANOIC ACID

  • Product code: SSC-104212
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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 21683-86-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21683-86-3 / 3-(1-benzofuran-2-yl)propanoic acid

Standard CAS: 21683-86-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21683-86-3
Multi CAS
No
Molecular Formula
C11H10O3
Molecular Weight
190.190000
Exact Mass
190.062994
SMILES
C1=CC=C2C(=C1)C=C(O2)CCC(=O)O
InChI
InChI=1S/C11H10O3/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)
InChIKey
RSCSQNQHINMHDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.17
TPSA
50.44

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

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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