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CAS 88374-55-4 4-N-OCTYLOXYBENZONITRILE molecular structure lightbox
CAS RN: 88374-55-4

4-N-OCTYLOXYBENZONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS88374-55-4
  • Purity/Analytical Methods: >99.0%
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88374-55-4 / 4-octoxybenzonitrile

Standard CAS: 88374-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88374-55-4
Multi CAS
No
Molecular Formula
C15H21NO
Molecular Weight
231.330000
Exact Mass
231.162314
InChI
InChI=1S/C15H21NO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12H2,1H3
InChIKey
GFNSBTARZPEIPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
70.03
TPSA
33.02

LogP / Solubility

WLOGP
4.3
MLOGP
3.79
XLogP3
5.2
Consensus LogP
4.43
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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