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Cinitapride Tartrate

CAT: 1596-AR-C05521-02Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C05521-02Size:100 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1207859-16-2
Synonyms
4-amino-N- (1- (cyclohex-3-en-1-ylmethyl) piperidin-4-yl) -2-ethoxy-5-nitrobenzamide, (2R,3R) -2,3-dihydroxysuccinate (1:1)
Molecular Formula
C21H30N4O4. C4H6O6
Molecular Weight
402.50: 150.09
API Name
Cinitapride

Chemical Information

Cinitapride tartrate
CAS Number1207859-16-2
PubChem CID6917844
IUPAC Name4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(2R,3R)-2,3-dihydroxybutanedioic acid
Molecular FormulaC25H36N4O10
Molecular Weight552.6
Topological Polar Surface Area228
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity720
SMILES
CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C21H30N4O4.C4H6O6/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15;5-1(3(7)8)2(6)4(9)10/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKey
HVANMRCHFMTSEG-LREBCSMRSA-N
Chemical Structure
2D Structure
2D structure of Cinitapride tartrate
CAS: 1207859-16-2
CID: 6917844
Formula: C25H36N4O10
MW: 552.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass552.24314336
Monoisotopic Mass552.24314336
Topological Polar Surface Area228 Ų
Heavy Atom Count39
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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