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CAS 501008-41-9 2-Methoxy-5-fluorobenzyl cyanide molecular structure lightbox
CAS RN: 501008-41-9

2-Methoxy-5-fluorobenzyl cyanide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250114 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS501008-41-9
  • Purity/Analytical Methods: >99.0%
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501008-41-9 / 2-(5-fluoro-2-methoxyphenyl)acetonitrile

Standard CAS: 501008-41-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
501008-41-9
Multi CAS
Yes
Molecular Formula
C9FH8NO
Molecular Weight
165.160000
Exact Mass
165.058992
InChI
InChI=1S/C9H8FNO/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6H,4H2,1H3
InChIKey
BHJFTJPFOVONOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.27
TPSA
33.02

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.6
Consensus LogP
1.72
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately 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)
-2.38

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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