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Malic Acid Impurity 3

CAT: 1596-AR-M03778-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M03778-02Size:25 Units
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CAS Number
1800467-69-9
Molecular Formula
C12H14O13
Molecular Weight
366.23
API Name
Malic acid

Chemical Information

Malic Acid Impurity 5
CAS Number1800467-69-9
PubChem CID178247516
IUPAC Name(2S)-2-[(2S)-3-carboxy-2-[(2S)-3-carboxy-2-hydroxypropanoyl]oxypropanoyl]oxybutanedioic acid
Molecular FormulaC12H14O13
Molecular Weight366.23
XLogP-2.4
Topological Polar Surface Area222
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count13
Heavy Atom Count25
Formal Charge0
Complexity565
SMILES
C([C@@H](C(=O)O[C@@H](CC(=O)O)C(=O)O[C@@H](CC(=O)O)C(=O)O)O)C(=O)O
InChI
InChI=1S/C12H14O13/c13-4(1-7(14)15)11(22)25-6(3-9(18)19)12(23)24-5(10(20)21)2-8(16)17/h4-6,13H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1
InChIKey
LMYBAFNWFRCYIB-ZLUOBGJFSA-N
Chemical Structure
2D Structure
2D structure of Malic Acid Impurity 5
CAS: 1800467-69-9
CID: 178247516
Formula: C12H14O13
MW: 366.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.23
XLogP3-2.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count13
Exact Mass366.04344050
Monoisotopic Mass366.04344050
Topological Polar Surface Area222 Ų
Heavy Atom Count25
Formal Charge0
Complexity565
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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