CAS RN: 378751-64-5
5-Benzofurancarbonitrile, 2,3-dihydro-3-oxo-
- Product code: SSC-145316
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
378751-64-5 / 3-oxo-1-benzofuran-5-carbonitrile
Basic Information
CAS
378751-64-5
Multi CAS
No
Molecular Formula
C9H5NO2
Molecular Weight
159.140000
Exact Mass
159.032028
InChI
InChI=1S/C9H5NO2/c10-4-6-1-2-9-7(3-6)8(11)5-12-9/h1-3H,5H2
InChIKey
FNZPUJQGNXXSME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
40.98
TPSA
50.09
LogP / Solubility
WLOGP
1.13
MLOGP
0.99
XLogP3
1.2
Consensus LogP
1.11
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-2.89
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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