Nemadipine-B

CAT: 0024-sc-203157Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-203157Size:10 mg

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CAS Number

79925-38-5

Chemical Information

Diethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

CAS Number	79925-38-5
PubChem CID	987131
IUPAC Name	diethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Molecular Formula	C19H21Cl2NO4
Molecular Weight	398.3
XLogP	4.2
Topological Polar Surface Area	64.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	589

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OCC)C)C

InChI

InChI=1S/C19H21Cl2NO4/c1-5-25-18(23)14-10(3)22-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13(20)17(12)21/h7-9,16,22H,5-6H2,1-4H3

InChIKey

BLLWOXSSRQPDAT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 79925-38-5

CID: 987131

Formula: C19H21Cl2NO4

MW: 398.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	398.3
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	397.0847635
Monoisotopic Mass	397.0847635
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	589
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

Catalog	Name
TRC-N389800-100MG	Nemadipine B
HY-126583	Nemadipine-A
112139	Nemadipine A
M21468-01	Praeruptorin B (b)
294760-01	B, b-Trehalose
TRC-D445195-250MG	b,b-Difluorostyrene
T23155-01	B, b, b-Trifluoroethyl bromide 98%
L1021-68	Lactoferricin B (Lactoferricin-B, Lfcin-B)
227037	Influenza B (Type B Virus, Flu B)
MBS651298-01	Ophiobolin B (Cochliobolin B, Zizanin B, Ophiobolsin A)