[email protected]
CAS 1170054-42-8 tert-butyl 4-(cyano(phenyl)Methylene)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1170054-42-8

tert-butyl 4-(cyano(phenyl)Methylene)piperidine-1-carboxylate

  • Product code: SSC-016845
GET A QUOTE
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
Request Bulk Quote

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 1170054-42-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1170054-42-8 / tert-butyl 4-[cyano(phenyl)methylidene]piperidine-1-carboxylate

tert-butyl 4-(cyano(phenyl)methylene)piperidine-1-carboxylate | tert-butyl 4-[cyano(phenyl)methylidene]piperidine-1-carboxylate | MFCD14281947

Standard CAS: 1170054-42-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1170054-42-8
Multi CAS
Yes
Molecular Formula
C18H22N2O2
Molecular Weight
298.400000
Exact Mass
298.168128
SMILES
CC(C)(C)OC(=O)N1CCC(=C(C#N)C2=CC=CC=C2)CC1
InChI
InChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-11-9-15(10-12-20)16(13-19)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3
InChIKey
MJSPRJGSOLUTIJ-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(cyano(phenyl)methylene)piperidine-1-carboxylate tert-butyl 4-[cyano(phenyl)methylidene]piperidine-1-carboxylate MFCD14281947 1-Piperidinecarboxylic acid, 4-(cyanophenylmethylene)-, 1,1-dimethylethyl ester tert-butyl 4-[cyano(phenyl)methylene]piperidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
86.02
TPSA
53.33

LogP / Solubility

WLOGP
3.99
MLOGP
3.53
XLogP3
2.9
Consensus LogP
3.47
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us