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CAS 106006-86-4 cis-1-Benzyl-2,6-dicyanopiperidine molecular structure lightbox
CAS RN: 106006-86-4

cis-1-Benzyl-2,6-dicyanopiperidine

  • Product code: SSC-007668
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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: ＞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 106006-86-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

106006-86-4 / (2R,6S)-1-benzylpiperidine-2,6-dicarbonitrile

1-benzylpiperidine-2,6-dicarbonitrile | NSC375120 | 2,6-Piperidinedicarbonitrile, 1-(phenylmethyl)-

Standard CAS: 106006-86-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106006-86-4
Multi CAS
Yes
Molecular Formula
C14H15N3
Molecular Weight
225.290000
Exact Mass
225.126597
SMILES
C1C[C@@H](N([C@@H](C1)C#N)CC2=CC=CC=C2)C#N
InChI
InChI=1S/C14H15N3/c15-9-13-7-4-8-14(10-16)17(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-8,11H2/t13-,14+
InChIKey
HYOKFAVTFNEWSQ-OKILXGFUSA-N
Synonyms
1-benzylpiperidine-2,6-dicarbonitrile NSC375120 2,6-Piperidinedicarbonitrile, 1-(phenylmethyl)- SCHEMBL3274071 DTXSID60913400

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
64.64
TPSA
50.82

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly 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)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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