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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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Chemistry

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Also known as: 159389-75-0, Calcium;butanedioate;hydrate, Calciumsuccinate,monohydrate, Calcium succinate hydrate, Butanedioic acid, calcium salt, hydrate (1:1:1), Butanedioic acid, calcium salt (1:1), monohydrate

Molecular Formula

C₄H₆CaO₅

Molecular Weight

174.17 g/mol

InChI Key

QGRXCSKZKNYHEQ-UHFFFAOYSA-L

FDA UNII

158D828FC0

1 2D Structure

Calcium Succinate Monohydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;butanedioate;hydrate

2.1.2 InChI

InChI=1S/C4H6O4.Ca.H2O/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;1H2/q;+2;/p-2

2.1.3 InChI Key

QGRXCSKZKNYHEQ-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C(CC(=O)[O-])C(=O)[O-].O.[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

158D828FC0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 159389-75-0

2. Calcium;butanedioate;hydrate

3. Calciumsuccinate,monohydrate

4. Calcium Succinate Hydrate

5. Butanedioic Acid, Calcium Salt, Hydrate (1:1:1)

6. Butanedioic Acid, Calcium Salt (1:1), Monohydrate

7. 158d828fc0

8. Unii-158d828fc0

9. Calcium Succinate (usp)

10. Schembl818672

11. Dtxsid10166646

12. Calcium Succinate [usp Monograph]

13. Ft-0695740

14. D10914

15. Q27251708

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₄H₆CaO₅
Molecular Weight	174.17 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	173.9841141 g/mol
Monoisotopic Mass	173.9841141 g/mol
Topological Polar Surface Area	81.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	81.6
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	3