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

• ChemBase ID: 103354
• Molecular Formular: C14H24N2O9
• Molecular Mass: 364.34836
• Monoisotopic Mass: 364.14818036
• SMILES: O.OC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(C1CCCCC1N(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
• InChIKey: VASZYFIKPKYGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[bis(carboxymethyl)amino]cyclohexyl}(carboxymethyl)amino)acetic acid hydrate
• IUPAC Traditional name: CDTA hydrate
• Synonyms: (1,2-Cyclohexylenedinitrilo)tetraacetic acid monohydrate; CyDTA; trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid monohydrate, ACS; CDTA; trans-1,2-CYCLOHEXANEDIAMINE-N,N,N',N-TETRAACETIC ACID; DCTA; 1,2-Diaminocyclohexanetetraacetic acid monohydrate; 反-1,2-二胺基环己烷--N,N,N',N'-四乙酸单水合物, ACS; 1,2-环己二胺四乙酸 一水合物

Database IDs

• CAS Number: 145819-99-4; 13291-61-7; 125572-95-4
• EC Number: 207-582-7; 236-308-9
• MDL Number: MFCD00150952; MFCD00066429
• Beilstein Number: 6884761; 3222748
• PubChem SID: 162091296; 24861357
• PubChem CID: 18674933

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

• Apperance: Solid
• Melting Point: >210°C; 213-216°C

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >99.0%; ≥98.5%; 97.5%-100.5%
• Grade: for complexometry
• Empirical Formula (Hill Notation): C14H22N2O8 · H2O

DETAILS

MP Biomedicals - 02151461

Monohydrate
White crystalline powder
Purity: >99.0%
Acts as a chelating agent.

Sigma Aldrich - 34588

General description
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