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CAS 515163-42-5 7-Benzofurancarbonitrile, 2-methyl- molecular structure lightbox
CAS RN: 515163-42-5

7-Benzofurancarbonitrile, 2-methyl-

  • Product code: SSC-158400
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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 515163-42-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

515163-42-5 / 2-methyl-1-benzofuran-7-carbonitrile

Standard CAS: 515163-42-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
515163-42-5
Multi CAS
No
Molecular Formula
C10H7NO
Molecular Weight
157.170000
Exact Mass
157.052764
InChI
InChI=1S/C10H7NO/c1-7-5-8-3-2-4-9(6-11)10(8)12-7/h2-5H,1H3
InChIKey
NOJRLJQQXHCONT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.1
H-bond acceptors
2
Molar refractivity
45.67
TPSA
36.93

LogP / Solubility

WLOGP
2.61
MLOGP
2.29
XLogP3
2.4
Consensus LogP
2.43
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-1.82

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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