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CAS 60758-84-1 4-PROPOXYBENZONITRILE molecular structure lightbox
CAS RN: 60758-84-1

4-PROPOXYBENZONITRILE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260210 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS60758-84-1
  • Purity/Analytical Methods: >99.0%
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60758-84-1 / 4-propoxybenzonitrile

Standard CAS: 60758-84-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
60758-84-1
Multi CAS
No
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
InChI
InChI=1S/C10H11NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7H2,1H3
InChIKey
VYOPNUZYNSNYRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
46.94
TPSA
33.02

LogP / Solubility

WLOGP
2.35
MLOGP
2.06
XLogP3
2.4
Consensus LogP
2.27
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.04

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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