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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Sodium 3-carboxy-2,3-dihydroxypropanoate, L-(+)-tartaric acid monosodium salt, Weinstein, Tartaric acid 1-sodium salt, Dl-tartaric acid monosodium salt, Db-071568

Molecular Formula

C₄H₅NaO₆

Molecular Weight

172.07 g/mol

InChI Key

NKAAEMMYHLFEFN-UHFFFAOYSA-M

1 2D Structure

Sodium Bitartrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2,3,4-trihydroxy-4-oxobutanoate

2.1.2 InChI

InChI=1S/C4H6O6.Na/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1

2.1.3 InChI Key

NKAAEMMYHLFEFN-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C(C(C(=O)[O-])O)(C(=O)O)O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Sodium 3-carboxy-2,3-dihydroxypropanoate

2. L-(+)-tartaric Acid Monosodium Salt

3. Weinstein

4. Tartaric Acid 1-sodium Salt

5. Dl-tartaric Acid Monosodium Salt

6. Db-071568

7. Q836451

8. 1-(2-deoxy-2-fluoro-beta-l-arabinofuranosyl)-5-methyluracil

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₄H₅NaO₆
Molecular Weight	172.07 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	171.99838216 g/mol
Monoisotopic Mass	171.99838216 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	157
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