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CAS 120533-76-8 diethyl 1-benzyl-1,4-dihydro-4-phenylpyridine-3,5-dicarboxylate molecular structure lightbox
CAS RN: 120533-76-8

diethyl 1-benzyl-1,4-dihydro-4-phenylpyridine-3,5-dicarboxylate

  • Product code: SSC-021559
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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 120533-76-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

120533-76-8 / diethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate

diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate | BML-278 | Diethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate

Standard CAS: 120533-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120533-76-8
Multi CAS
No
Molecular Formula
C24H25NO4
Molecular Weight
391.500000
Exact Mass
391.178358
SMILES
CCOC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)OCC)CC3=CC=CC=C3
InChI
InChI=1S/C24H25NO4/c1-3-28-23(26)20-16-25(15-18-11-7-5-8-12-18)17-21(24(27)29-4-2)22(20)19-13-9-6-10-14-19/h5-14,16-17,22H,3-4,15H2,1-2H3
InChIKey
JOHFECBOWRGWJZ-UHFFFAOYSA-N
Synonyms
diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate BML-278 Diethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate DI ETHYL 1 BENZYL 4 PHENYL 4H PYRIDINE 3-5 DICARBOXYLATE diethyl 1-benzyl-1,4-dihydro-4-phenylpyridine-3,5-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
110.6
TPSA
55.84

LogP / Solubility

WLOGP
4.18
MLOGP
3.7
XLogP3
4.2
Consensus LogP
4.03
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.14

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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