BML-278

CAT: 0127-BUP10208-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10208-01Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

120533-76-8

Synonyms

BML 278, BML278

Purity

=98%

Smiles

CCOC(=O)C1=CN(Cc2ccccc2)C=C(C1c1ccccc1)C(=O)OCC

Chemical Information

Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

4-phenyl-1-(phenylmethyl)-4H-pyridine-3,5-dicarboxylic acid diethyl ester is a dihydropyridine.

CAS Number	120533-76-8
PubChem CID	10620479
IUPAC Name	diethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
Molecular Formula	C24H25NO4
Molecular Weight	391.5
XLogP	4.2
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Heavy Atom Count	29
Formal Charge	0
Complexity	591

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

Chemical Structure

2D Structure

CAS: 120533-76-8

CID: 10620479

Formula: C24H25NO4

MW: 391.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	391.5
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	391.17835828
Monoisotopic Mass	391.17835828
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	591
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes