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CAS 1529-40-4 9H-fluorene-9-carbonitrile molecular structure lightbox
CAS RN: 1529-40-4

9H-fluorene-9-carbonitrile

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250401 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1529-40-4
  • Purity/Analytical Methods: >99.0%
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1529-40-4 / 9H-fluorene-9-carbonitrile

Standard CAS: 1529-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1529-40-4
Multi CAS
No
Molecular Formula
C14H9N
Molecular Weight
191.230000
Exact Mass
191.073499
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)C#N
InChI
InChI=1S/C14H9N/c15-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H
InChIKey
CJVMCKCMPQEKPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.07
H-bond acceptors
1
Molar refractivity
59.33
TPSA
23.79

LogP / Solubility

WLOGP
3.32
MLOGP
2.92
XLogP3
3
Consensus LogP
3.08
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly 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)
-1.53

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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