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CAS 2070896-49-8 Methyl 6-Bromo-2,3-dihydrobenzofuran-3-acetate molecular structure lightbox
CAS RN: 2070896-49-8

Methyl 6-Bromo-2,3-dihydrobenzofuran-3-acetate

  • Product code: SSC-097495
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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: 0.1g, 0.25g, 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 2070896-49-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2070896-49-8 / methyl 2-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)acetate

Standard CAS: 2070896-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2070896-49-8
Multi CAS
No
Molecular Formula
C11H11BrO3
Molecular Weight
271.110000
Exact Mass
269.989160
SMILES
COC(=O)CC1COC2=C1C=CC(=C2)Br
InChI
InChI=1S/C11H11BrO3/c1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10/h2-3,5,7H,4,6H2,1H3
InChIKey
RMECJMVTRNLVQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.01
TPSA
35.53

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
2.2
Consensus LogP
2.3
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.61

Drug-likeness / Medicinal Chemistry

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

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