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CAS 117379-97-2 methyl 2-methyl-1-benzofuran-5-carboxylate molecular structure lightbox
CAS RN: 117379-97-2

methyl 2-methyl-1-benzofuran-5-carboxylate

  • Product code: SSC-017215
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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 117379-97-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

117379-97-2 / methyl 2-methyl-1-benzofuran-5-carboxylate

methyl 2-methyl-1-benzofuran-5-carboxylate | methyl 2-methylbenzofuran-5-carboxylate | MFCD12027079

Standard CAS: 117379-97-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117379-97-2
Multi CAS
No
Molecular Formula
C11H10O3
Molecular Weight
190.190000
Exact Mass
190.062994
SMILES
CC1=CC2=C(O1)C=CC(=C2)C(=O)OC
InChI
InChI=1S/C11H10O3/c1-7-5-9-6-8(11(12)13-2)3-4-10(9)14-7/h3-6H,1-2H3
InChIKey
JRCRSXNCAUQMOU-UHFFFAOYSA-N
Synonyms
methyl 2-methyl-1-benzofuran-5-carboxylate methyl 2-methylbenzofuran-5-carboxylate MFCD12027079 SCHEMBL6091417 SCHEMBL18936043

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.29
TPSA
39.44

LogP / Solubility

WLOGP
2.53
MLOGP
2.22
XLogP3
2.6
Consensus LogP
2.45
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.09

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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