2-[(carboxymethyl)(phosphonomethyl)amino]acetic acid hydrate

• ChemBase ID: 145374
• Molecular Formular: C5H12NO8P
• Molecular Mass: 245.124441
• Monoisotopic Mass: 245.03005298
• SMILES: C(C(=O)O)N(CC(=O)O)CP(=O)(O)O.O
• Canonical SMILES: OC(=O)CN(CP(=O)(O)O)CC(=O)O.O
• InChI: InChI=1S/C5H10NO7P.H2O/c7-4(8)1-6(2-5(9)10)3-14(11,12)13;/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);1H2
• InChIKey: QTDRAPLUBFHWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)(phosphonomethyl)amino]acetic acid hydrate
• IUPAC Traditional name: [(carboxymethyl)(phosphonomethyl)amino]acetic acid hydrate
• Synonyms: N-(Phosphonomethyl)iminodiacetic acid hydrate; N-(膦酰甲基)亚氨基二乙酸 水合物

Database IDs

• CAS Number: 5994-61-6
• EC Number: 227-824-5
• MDL Number: MFCD00192401
• Beilstein Number: 1795744
• PubChem SID: 162239580; 24871419
• PubChem CID: 16213205

CALCULATED PROPERTIES

• Acid pKa: 0.5166303
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -7.3252583
• LogD (pH = 7.4): -10.645933
• Log P: -2.3518674
• Molar Refractivity: 42.734 cm^3
• Polarizability: 17.254194 Å^3
• Polar Surface Area: 135.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~205 °C (dec.); 215 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: ≥97.0% (calc. based on dry substance, T); 95%
• Grade: purum
• Impurities: ≤9% water
• Linear Formula: (HO)2P(O)CH2N(CH2CO2H)2 · H2O

DETAILS

Sigma Aldrich - 477826

Packaging
250 g in glass bottle