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CAS 1036738-82-5 1-(Cyclopropylsulfonyl)-4-piperidinecarbonitrile molecular structure lightbox
CAS RN: 1036738-82-5

1-(Cyclopropylsulfonyl)-4-piperidinecarbonitrile

  • Product code: SSC-005249
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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: 1g
  • Available purity: ＞97%
  • 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 1036738-82-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1036738-82-5 / 1-cyclopropylsulfonylpiperidine-4-carbonitrile

1-(Cyclopropylsulfonyl)piperidine-4-carbonitrile | 1-(Cyclopropylsulfonyl)-4-piperidinecarbonitrile | MFCD19440953

Standard CAS: 1036738-82-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1036738-82-5
Multi CAS
No
Molecular Formula
C9H14N2O2S
Molecular Weight
214.290000
Exact Mass
214.077599
SMILES
C1CC1S(=O)(=O)N2CCC(CC2)C#N
InChI
InChI=1S/C9H14N2O2S/c10-7-8-3-5-11(6-4-8)14(12,13)9-1-2-9/h8-9H,1-6H2
InChIKey
UCYJUHUZUVRJKE-UHFFFAOYSA-N
Synonyms
1-(Cyclopropylsulfonyl)piperidine-4-carbonitrile 1-(Cyclopropylsulfonyl)-4-piperidinecarbonitrile MFCD19440953 1-cyclopropylsulfonylpiperidine-4-carbonitrile 1-(Cyclopropanesulfonyl)piperidine-4-carbonitrile

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
51.85
TPSA
61.17

LogP / Solubility

WLOGP
0.71
MLOGP
0.63
XLogP3
0.3
Consensus LogP
0.55
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-3.52

Drug-likeness / Medicinal Chemistry

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

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