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meta-Hydroxybenzoylecgonine-D3

CAT: 0572-TRC-H808552-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H808552-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
253775-21-2
Synonyms
(1R,2R,3S,5S)-3-[(3-Hydroxybenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic Acid-D3; [1R-(exo,exo)]-3-[(3-Hydroxybenzoyl)oxy]-8-methyl-8-Azabicyclo[3.2.1]octane-2-carboxylic Acid-D3; 3'-Hydroxybenzoylecgonine-D3; m-Hydroxybenzoylecgonine-D3
Hazard Statement
Harmful if swallowed
Smiles
O=C(C1=CC(O)=CC=C1)O[C@@H]2[C@H](C(O)=O)[C@H]3CC[C@@H](C2)N3C([2H])([2H])[2H]
Molecular Formula
C16H16D3NO5
Molecular Weight
308.34
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

meta-Hydroxybenzoylecgonine-D3
CAS Number253775-21-2
PubChem CID10495007
IUPAC Name(1R,2R,3S,5S)-3-(3-hydroxybenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Molecular FormulaC16H19NO5
Molecular Weight308.34
XLogP-0.7
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity454
SMILES
[2H]C([2H])([2H])N1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC(=CC=C3)O)C(=O)O
InChI
InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1/i1D3
InChIKey
XCJJCRPRQYXLRE-MFZOGSLBSA-N
Chemical Structure
2D Structure
2D structure of meta-Hydroxybenzoylecgonine-D3
CAS: 253775-21-2
CID: 10495007
Formula: C16H19NO5
MW: 308.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.34
XLogP3-0.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass308.14515294
Monoisotopic Mass308.14515294
Topological Polar Surface Area87.1 Ų
Heavy Atom Count22
Formal Charge0
Complexity454
Isotope Atom Count3
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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