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Nefazodone hydrochloride

CAT: 0127-BUP13482-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13482-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
82752-99-6
Synonyms
Dutonin, MJ-13754-1, Serzone, BMY-13754-1, BMY-13754
Purity
=98%
Smiles
N1(c(nn(c1=O)CCCN1CCN(CC1)c1cc(ccc1)Cl)CC)CCOc1ccccc1.Cl

Chemical Information

Nefazodone Hydrochloride

Nefazodone hydrochloride is a hydrochloride. It contains a nefazodone.

CAS Number82752-99-6
PubChem CID54911
IUPAC Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one;hydrochloride
Molecular FormulaC25H33Cl2N5O2
Molecular Weight506.5
Topological Polar Surface Area51.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity649
SMILES
CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl.Cl
InChI
InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H
InChIKey
DYCKFEBIOUQECE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nefazodone Hydrochloride
CAS: 82752-99-6
CID: 54911
Formula: C25H33Cl2N5O2
MW: 506.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass505.2011307
Monoisotopic Mass505.2011307
Topological Polar Surface Area51.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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