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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Deanol bitartrate, 2-dimethylaminoethanol (+)-bitartrate salt, Dmae bitartrate, Dimethylaminoethanol tartrate, 2-dimethylaminoethanol l-hydrogentartrate, Deanol bitartrate, dmae

Molecular Formula

C₈H₁₇NO₇

Molecular Weight

239.22 g/mol

InChI Key

UIEGYKVRCKDVKQ-UHFFFAOYSA-N

1 2D Structure

(2-Hydroxyethyl)Dimethylammonium Hydrogen Tartrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dihydroxybutanedioic acid;2-(dimethylamino)ethanol

2.1.2 InChI

InChI=1S/C4H11NO.C4H6O6/c1-5(2)3-4-6;5-1(3(7)8)2(6)4(9)10/h6H,3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)

2.1.3 InChI Key

UIEGYKVRCKDVKQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCO.C(C(C(=O)O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Deanol Bitartrate

2. 2-dimethylaminoethanol (+)-bitartrate Salt

3. Dmae Bitartrate

4. Dimethylaminoethanol Tartrate

5. 2-dimethylaminoethanol L-hydrogentartrate

6. Deanol Bitartrate, Dmae

7. Schembl989096

8. Amy39488

9. Ls-13528

10. Ft-0612179

11. 2-(dimethylamino)ethanol 2,3-dihydroxysuccinate

12. (2r,3r)-2,3-dihydroxybutanedioic Acid 2-(dimethylamino)ethanol

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₇NO₇
Molecular Weight	239.22 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	239.10050188 g/mol
Monoisotopic Mass	239.10050188 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	163
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2