2-({3-[bis(carboxymethyl)amino]-2-hydroxypropyl}(carboxymethyl)amino)acetic acid

• ChemBase ID: 108065
• Molecular Formular: C11H18N2O9
• Molecular Mass: 322.26862
• Monoisotopic Mass: 322.10123017
• SMILES: OC(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
• InChIKey: WYMDDFRYORANCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[bis(carboxymethyl)amino]-2-hydroxypropyl}(carboxymethyl)amino)acetic acid
• IUPAC Traditional name: ({3-[bis(carboxymethyl)amino]-2-hydroxypropyl}(carboxymethyl)amino)acetic acid
• Synonyms: 1,3-Diamino-2-propanol-N,N,N′,N′-tetraacetic acid; 1,3-Diamino-2-hydroxypropane-N,N,N′,N′-tetraacetic acid; 1,3-Diamino-2-hydroxypropane-N,N,N',N'-tetraacetic acid; 1,3-Diamino-2-propanol-N,N,N',N'-tetraacetic acid; 1,3-DIAMINO-2-HYDROXYPROPANE-N,N,N',N'-TETRAACETIC ACID; 1,3-Diamino-2-hydroxypropane-N,N,N′,N′-tetraacetic acid; 1,3-Diamino-2-propanol-N,N,N′,N′-tetraacetic acid; 1,3-二氨基-2-丙醇-N,N,N′,N′-四乙酸; 1,3-二氨-2-羟丙烷-N,N,N′,N′-四乙酸; 1,3-二氨基-2-丙醇-N,N,N',N'-四乙酸; 1,3-二氨-2-羟丙烷-N,N,N′,N′-四乙酸; 1,3-二氨基-2-丙醇-N,N,N′,N′-四乙酸

Database IDs

• CAS Number: 3148-72-9
• EC Number: 221-575-6
• MDL Number: MFCD00004288
• Beilstein Number: 1716800
• PubChem SID: 162093891; 24849721
• PubChem CID: 18465

CALCULATED PROPERTIES

• Acid pKa: 1.8052812
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -11.666734
• LogD (pH = 7.4): -15.35776
• Log P: -7.161632
• Molar Refractivity: 68.3081 cm^3
• Polarizability: 27.2096 Å^3
• Polar Surface Area: 175.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~195 °C (dec.); 194 °C (dec.)(lit.); ca 195°C dec.

Safety Information

• RTECS: AI2930000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H335-H303; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 98+%; 99%
• Grade: purum
• Impurities: ~1% water
• Linear Formula: (HOOCCH2)2NCH2CH(OH)CH2N(CH2COOH)2

DETAILS

MP Biomedicals - 05205941

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 158178

Application
Chelating agent
Packaging
5, 25 g in glass bottle