Celiprolol

CAT: 1299-RM-C051300-01Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:1299-RM-C051300-01Size:10 mg

Selected

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

Quick Request Actions

CAS Number

57470-78-7

Synonyms

3-[3-Acetyl-4-[ (2RS) -3-[ (1,1-dimethylethyl) amino]-2- hydroxypropoxy]phenyl]-1,1-diethylurea hydrochloride.

Molecular Formula

C20H34ClN3O4

Molecular Weight

415.95

Target Alternative Name

Celiprolol

Product Name Synonym

3-[3-Acetyl-4-[ (2RS) -3-[ (1,1-dimethylethyl) amino]-2- hydroxypropoxy]phenyl]-1,1-diethylurea hydrochloride.

Chemical Information

Celiprolol Hydrochloride

Celiprolol hydrochloride is an aromatic ketone.

CAS Number	57470-78-7
PubChem CID	42373
IUPAC Name	3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea;hydrochloride
Molecular Formula	C20H34ClN3O4
Molecular Weight	416.0
Topological Polar Surface Area	90.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Heavy Atom Count	28
Formal Charge	0
Complexity	474

SMILES

CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C.Cl

InChI

InChI=1S/C20H33N3O4.ClH/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6;/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26);1H

InChIKey

VKJHTUVLJYWAEY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 57470-78-7

CID: 42373

Formula: C20H34ClN3O4

MW: 416.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	416.0
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	415.2237843
Monoisotopic Mass	415.2237843
Topological Polar Surface Area	90.9 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	474
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes