2-{[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino}acetic acid hydrate

• ChemBase ID: 295865
• Molecular Formular: C14H24N2O9
• Molecular Mass: 364.34836
• Monoisotopic Mass: 364.14818036
• SMILES: C1CC[C@@H]([C@H](C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O
• Canonical SMILES: OC(=O)CN([C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O)CC(=O)O.O
• InChI: InChI=1S/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2/t9-,10-;/m0./s1
• InChIKey: VASZYFIKPKYGNC-IYPAPVHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino}acetic acid hydrate
• IUPAC Traditional name: {[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino}acetic acid hydrate
• Synonyms: (1,2-Cyclohexylenedinitrilo)tetraacetic acid monohydrate; CyDTA; trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid monohydrate; 反-1,2-环己二胺-N,N,N',N'-四乙酸一水合物

Database IDs

• CAS Number: 125572-95-4
• EC Number: 236-308-9
• MDL Number: MFCD00149243
• Beilstein Number: 2226756
• PubChem SID: 180681396
• PubChem CID: 43835326

CALCULATED PROPERTIES

• Acid pKa: 2.0010989
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -8.755355
• LogD (pH = 7.4): -13.099518
• Log P: -4.1247034
• Molar Refractivity: 78.429 cm^3
• Polarizability: 31.216417 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 220°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Complexing agent for metal ions.