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CAS 889939-89-3 (2-METHYL-2,3-DIHYDRO-BENZOFURAN-5-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 889939-89-3

(2-METHYL-2,3-DIHYDRO-BENZOFURAN-5-YL)-ACETIC ACID

  • Product code: SSC-200735
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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: 0.25g
  • 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 889939-89-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

889939-89-3 / 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid

Standard CAS: 889939-89-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
889939-89-3
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
InChI
InChI=1S/C11H12O3/c1-7-4-9-5-8(6-11(12)13)2-3-10(9)14-7/h2-3,5,7H,4,6H2,1H3,(H,12,13)
InChIKey
BPMMAGXJCCLHSC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.58
TPSA
46.53

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1.8
Consensus LogP
1.63
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.73

Drug-likeness / Medicinal Chemistry

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

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