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CAS 180475-44-9 (R)-3-oxocyclopentane-1-carbonitrile molecular structure lightbox
CAS RN: 180475-44-9

(R)-3-oxocyclopentane-1-carbonitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251116 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-081278
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 180475-44-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

180475-44-9 / (1R)-3-oxocyclopentane-1-carbonitrile

Standard CAS: 180475-44-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180475-44-9
Multi CAS
No
Molecular Formula
C6H7NO
Molecular Weight
109.130000
Exact Mass
109.052764
SMILES
C1CC(=O)C[C@@H]1C#N
InChI
InChI=1S/C6H7NO/c7-4-5-1-2-6(8)3-5/h5H,1-3H2/t5-/m1/s1
InChIKey
RJDDBRGASHENKL-RXMQYKEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.67
H-bond acceptors
2
Molar refractivity
27.96
TPSA
40.86

LogP / Solubility

WLOGP
0.88
MLOGP
0.76
XLogP3
-0.2
Consensus LogP
0.48
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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