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Diphenhydramine Citrate

CAT: 0572-TRC-D486905-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D486905-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
88637-37-0
Synonyms
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1); Diphenhydramine citrate
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CN(C)CCOC(c1ccccc1)c2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O
Molecular Formula
C17 H21 N O . C6 H8 O7
Molecular Weight
447.48
InChI
InChI=1S/C17H21NO.C6H8O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,17H,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Additionnal Information
IUPAC name: 2-benzhydryloxy-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Diphenhydramine Citrate

See also: Diphenhydramine (has active moiety); Diphenhydramine Hydrochloride (related); Diphenhydramine Citrate; Ibuprofen (component of) ... View More ...

CAS Number88637-37-0
PubChem CID174697
IUPAC Name2-benzhydryloxy-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC23H29NO8
Molecular Weight447.5
Topological Polar Surface Area145
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity439
SMILES
CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C17H21NO.C6H8O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,17H,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
SPCKHVPPRJWQRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diphenhydramine Citrate
CAS: 88637-37-0
CID: 174697
Formula: C23H29NO8
MW: 447.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass447.18931688
Monoisotopic Mass447.18931688
Topological Polar Surface Area145 Ų
Heavy Atom Count32
Formal Charge0
Complexity439
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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