{[(phosphonomethyl)amino]methyl}phosphonic acid

• ChemBase ID: 147236
• Molecular Formular: C2H9NO6P2
• Molecular Mass: 205.043482
• Monoisotopic Mass: 204.99051027
• SMILES: C(NCP(=O)(O)O)P(=O)(O)O
• Canonical SMILES: OP(=O)(CNCP(=O)(O)O)O
• InChI: InChI=1S/C2H9NO6P2/c4-10(5,6)1-3-2-11(7,8)9/h3H,1-2H2,(H2,4,5,6)(H2,7,8,9)
• InChIKey: ISQSUCKLLKRTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(phosphonomethyl)amino]methyl}phosphonic acid
• IUPAC Traditional name: [(phosphonomethyl)amino]methylphosphonic acid
• Synonyms: Iminodi(methylphosphonic acid); 亚氨基二(甲基磷酸)

Database IDs

• CAS Number: 17261-34-6
• MDL Number: MFCD00144472
• Beilstein Number: 1812882
• PubChem SID: 162241427; 24869964
• PubChem CID: 176915

CALCULATED PROPERTIES

• Acid pKa: 0.31412548
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -7.0283375
• LogD (pH = 7.4): -7.2104216
• Log P: -3.1246083
• Molar Refractivity: 35.8468 cm^3
• Polarizability: 14.915252 Å^3
• Polar Surface Area: 127.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 97%
• Grade: purum
• Linear Formula: HN[CH2PO(OH)2]2

DETAILS

Sigma Aldrich - 462314

Packaging
5 g in glass bottle

Sigma Aldrich - 56801

Other Notes
Complexing agent; pKa: 0.86, 5.04, 6.08, 10.791,2; Preparation of immobilized chelator3