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CAS 113411-59-9 1-Benzyl-4-(2-methoxyphenyl)tetrahydropyridine molecular structure lightbox
CAS RN: 113411-59-9

1-Benzyl-4-(2-methoxyphenyl)tetrahydropyridine

  • Product code: SSC-013538
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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 113411-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

113411-59-9 / 1-benzyl-4-(2-methoxyphenyl)piperidine

Pyridine, 1,2,3,6-tetrahydro-4-(2-methoxyphenyl)-1-(phenylmethyl)- | 1-benzyl-4-(2-methoxyphenyl)-1,2,3,6-tetrahydropyridine | 1-benzyl-4-(2-methoxy-phenyl)-1,2,3,6-tetrahydro-pyridine

Standard CAS: 113411-59-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113411-59-9
Multi CAS
Yes
Molecular Formula
C19H23NO
Molecular Weight
281.400000
Exact Mass
281.177964
SMILES
COC1=CC=CC=C1C2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C19H21NO/c1-21-19-10-6-5-9-18(19)17-11-13-20(14-12-17)15-16-7-3-2-4-8-16/h2-11H,12-15H2,1H3
InChIKey
XELFGRDOLBWGTB-UHFFFAOYSA-N
Synonyms
Pyridine, 1,2,3,6-tetrahydro-4-(2-methoxyphenyl)-1-(phenylmethyl)- 1-benzyl-4-(2-methoxyphenyl)-1,2,3,6-tetrahydropyridine 1-benzyl-4-(2-methoxy-phenyl)-1,2,3,6-tetrahydro-pyridine SCHEMBL2396688 XELFGRDOLBWGTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
86.69
TPSA
12.47

LogP / Solubility

WLOGP
4.07
MLOGP
3.6
XLogP3
4
Consensus LogP
3.89
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54

Drug-likeness / Medicinal Chemistry

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

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