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CAS 5117-55-5 Methyl 3-hydroxy-1-benzofuran-2-carboxylate molecular structure lightbox
CAS RN: 5117-55-5

Methyl 3-hydroxy-1-benzofuran-2-carboxylate

  • Product code: SSC-157996
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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: 5g
  • 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 5117-55-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

5117-55-5 / methyl 3-hydroxy-1-benzofuran-2-carboxylate

Standard CAS: 5117-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5117-55-5
Multi CAS
No
Molecular Formula
C10H8O4
Molecular Weight
192.170000
Exact Mass
192.042259
SMILES
COC(=O)C1=C(C2=CC=CC=C2O1)O
InChI
InChI=1S/C10H8O4/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5,11H,1H3
InChIKey
HOWXDNGXHMYIIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.22
TPSA
59.67

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
2.7
Consensus LogP
2.1
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-2.53

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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