Diphenhydramine citrate

C₂₃H₂₉NO₈CAS 88637-37-0447.48 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Ether Tertiary amine

Properties

Molecular formula: C₂₃H₂₉NO₈
Molar mass: 447.48 g/mol
Exact mass: 447.1893 Da
logP: 2.11Crippen estimate
Polar surface area: 144.6 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 11

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin88.9% of notifiers
H317 May cause an allergic skin reaction88.9% of notifiers
H332 Harmful if inhaled88.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled88.9% of notifiers

Aggregated from 27 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

88637-37-0

SMILES

CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O

InChIKey

SPCKHVPPRJWQRZ-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
2-(Benzhydryloxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate

Work with Diphenhydramine citrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Citric acid77-92-9Free acid Diphenhydramine58-73-1Free base Diphenhydramine hydrochloride147-24-0Salt Trisodium citrate68-04-2Salt Potassium citrate866-84-2Salt Calcium citrate813-94-5Salt Ammonium ferric citrate1185-57-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt Piperazine citrate144-29-6Salt Triammonium citrate3458-72-8Salt

Similar compounds

Orphenadrine hydrochloride341-69-546 % similar Cyclopentolate hydrochloride5870-29-141 % similar Carbinoxamine maleate3505-38-241 % similar Dimenhydrinate523-87-539 % similar Donormil562-10-739 % similar Nefopam13669-70-039 % similar 2-Dimethylaminoethyl benzoate2208-05-137 % similar (±)-Nefopam hydrochloride23327-57-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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