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Ranelic Acid

CAT: 1596-AR-R01172-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R01172-02Size:25 Units
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CAS Number
5459-90-4
Synonyms
2,2'- ((5-carboxy-4- (carboxymethyl) -3-cyanothiophen-2-yl) azanediyl) diacetic acid; 5-[Bis (carboxymethyl) amino]-2-carboxy-4-cyano-3-thiopheneacetic Acid
Molecular Formula
C12H10N2O8S
Molecular Weight
342.29
API Name
Ranelic Acid

Chemical Information

Ranelic Acid
CAS Number5459-90-4
PubChem CID3052774
IUPAC Name5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid
Molecular FormulaC12H10N2O8S
Molecular Weight342.28
XLogP0.3
Topological Polar Surface Area204
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count23
Formal Charge0
Complexity555
SMILES
C(C1=C(SC(=C1C#N)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKey
DJSXNILVACEBLP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ranelic Acid
CAS: 5459-90-4
CID: 3052774
Formula: C12H10N2O8S
MW: 342.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.28
XLogP30.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass342.01578646
Monoisotopic Mass342.01578646
Topological Polar Surface Area204 Ų
Heavy Atom Count23
Formal Charge0
Complexity555
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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