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Metofenazate 50mg

CAT: 0628-A20431-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20431-50Size:50 mg
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CAS Number
388-51-2

Chemical Information

2-(4-(3-(2-Chloro-10H-phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoate

Metofenazate is a phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is an organochlorine compound, a member of phenothiazines and a N-alkylpiperazine.

CAS Number388-51-2
PubChem CID9800
IUPAC Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
Molecular FormulaC31H36ClN3O5S
Molecular Weight598.2
XLogP6.3
Topological Polar Surface Area89
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count41
Formal Charge0
Complexity807
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3
InChIKey
BAQLUVXNKOTTHU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-(3-(2-Chloro-10H-phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoate
CAS: 388-51-2
CID: 9800
Formula: C31H36ClN3O5S
MW: 598.2
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight598.2
XLogP36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass597.2064201
Monoisotopic Mass597.2064201
Topological Polar Surface Area89 Ų
Heavy Atom Count41
Formal Charge0
Complexity807
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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