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

• ChemBase ID: 68793
• Molecular Formular: C14H22N2O8
• Molecular Mass: 346.33308
• Monoisotopic Mass: 346.13761567
• SMILES: C1(C(CCCC1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(C1CCCCC1N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C14H22N2O8/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)
• InChIKey: FCKYPQBAHLOOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[bis(carboxymethyl)amino]cyclohexyl}(carboxymethyl)amino)acetic acid
• IUPAC Traditional name: CDTA
• Synonyms: 1,2-CYCLOHEXANE DIAMINE TETRA ACETIC ACID; 2,2',2'',2'''-(Cyclohexane-1,2-diy-lbis(azanetriyl))tetraacetic acid; CDTA; 1,2-Cyclohexane-diaminetetraacetic acid; trans-1,2-DIAMINOCYCLOHEXANE-N,N,N',N'-TETRAACETIC ACID; 1,2-Cyclohexylenedinitrilotetraacetic acid

Database IDs

• CAS Number: 482-54-2; 13291-61-7
• EC Number: 207-582-7; 236-308-9
• MDL Number: MFCD00066429
• PubChem SID: 162034523
• PubChem CID: 10213

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: > 210°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: AG5000000
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

MP Biomedicals - 02157578

Purity: 98%
Crystalline