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CAS 3047-38-9 1-CYANOCYCLOPENTENE molecular structure lightbox
CAS RN: 3047-38-9

1-CYANOCYCLOPENTENE

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250524 1g In stock Inquiry
Batchno.20250510 250mg In stock Inquiry
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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250129 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3047-38-9
  • Purity/Analytical Methods: >99.0%
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3047-38-9 / cyclopentene-1-carbonitrile

Standard CAS: 3047-38-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3047-38-9
Multi CAS
No
Molecular Formula
C6H7N
Molecular Weight
93.130000
Exact Mass
93.057849
InChI
InChI=1S/C6H7N/c7-5-6-3-1-2-4-6/h3H,1-2,4H2
InChIKey
XBVZRFXCDCYXAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.5
H-bond acceptors
1
Molar refractivity
27.55
TPSA
23.79

LogP / Solubility

WLOGP
1.62
MLOGP
1.41
XLogP3
1.4
Consensus LogP
1.48
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-2.14

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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