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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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ACTIVE PHARMA INGREDIENTS

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Also known as: 6132-05-4, Sodium hydrogencitrate sesquihydrate, reagentplus(r), 99%

Molecular Formula

C₁₂H₁₈Na₄O₁₇

Molecular Weight

526.22 g/mol

InChI Key

HGPVLOQNBSHYEI-UHFFFAOYSA-J

1 2D Structure

Disodium Citrate Sesquihydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetrasodium;3-carboxy-3-hydroxypentanedioate;trihydrate

2.1.2 InChI

InChI=1S/2C6H8O7.4Na.3H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;3*1H2/q;;4*+1;;;/p-4

2.1.3 InChI Key

HGPVLOQNBSHYEI-UHFFFAOYSA-J

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6132-05-4

2. Sodium Hydrogencitrate Sesquihydrate, Reagentplus(r), 99%

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈Na₄O₁₇
Molecular Weight	526.22 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	6
Exact Mass	526.01347623 g/mol
Monoisotopic Mass	526.01347623 g/mol
Topological Polar Surface Area	279 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	216
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	9