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Carbidopa 4-Phosphate Trihydrate

CAT: 0572-TRC-C176058-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C176058-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1907686-07-0
Synonyms
Carbidopa 4-Phosphate Trihydrate
Hazard Statement
No Data Available
Smiles
O.O.O.C[C@@](Cc1ccc(OP(=O)(O)O)c(O)c1)(NN)C(=O)O
Molecular Formula
C10 H15 N2 O7 P . 3 H2 O
Molecular Weight
360.255
InChI
InChI=1S/C10H15N2O7P.3H2O/c1-10(12-11,9(14)15)5-6-2-3-8(7(13)4-6)19-20(16,17)18;;;/h2-4,12-13H,5,11H2,1H3,(H,14,15)(H2,16,17,18);3*1H2/t10-;;;/m0.../s1
Additionnal Information
IUPAC name: (2S)-2-hydrazinyl-3-(3-hydroxy-4-phosphonooxyphenyl)-2-methylpropanoic acid;trihydrate
Shipping Conditions
Room Temperature

Chemical Information

Carbidopa-4'-monophosphate trihydrate
CAS Number1907686-07-0
PubChem CID131634924
IUPAC Name(2S)-2-hydrazinyl-3-(3-hydroxy-4-phosphonooxyphenyl)-2-methylpropanoic acid;trihydrate
Molecular FormulaC10H21N2O10P
Molecular Weight360.25
Topological Polar Surface Area165
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity401
SMILES
C[C@](CC1=CC(=C(C=C1)OP(=O)(O)O)O)(C(=O)O)NN.O.O.O
InChI
InChI=1S/C10H15N2O7P.3H2O/c1-10(12-11,9(14)15)5-6-2-3-8(7(13)4-6)19-20(16,17)18;;;/h2-4,12-13H,5,11H2,1H3,(H,14,15)(H2,16,17,18);3*1H2/t10-;;;/m0.../s1
InChIKey
ZTJXWBQJKYVMAL-KAFJHEIMSA-N
Chemical Structure
2D Structure
2D structure of Carbidopa-4'-monophosphate trihydrate
CAS: 1907686-07-0
CID: 131634924
Formula: C10H21N2O10P
MW: 360.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.25
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass360.09338187
Monoisotopic Mass360.09338187
Topological Polar Surface Area165 Ų
Heavy Atom Count23
Formal Charge0
Complexity401
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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