2-phosphonoacetic acid

• ChemBase ID: 2536
• Molecular Formular: C2H5O5P
• Molecular Mass: 140.031861
• Monoisotopic Mass: 139.98745989
• SMILES: OC(=O)CP(=O)(O)O
• Canonical SMILES: OC(=O)CP(=O)(O)O
• InChI: InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
• InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phosphonoacetic acid
• IUPAC Traditional name: phosphonoacetic acid
• Synonyms: Phosphonoethanoic acid; Phosphonoacetic acid; Phosphonoacetic Acid; 膦酰基乙酸; 磷酰基乙酸

Database IDs

• CAS Number: 4408-78-0
• EC Number: 224-558-1
• MDL Number: MFCD00004311
• Beilstein Number: 1764355
• PubChem SID: 160965986; 24857145; 46506487
• PubChem CID: 546

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6377236
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.240125
• LogD (pH = 7.4): -7.0134716
• Log P: -1.6011254
• Molar Refractivity: 23.634 cm^3
• Polarizability: 9.641904 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.58
• LOG S: -0.75
• Solubility (Water): 2.51e+01 g/l

PROPERTIES

Physical Property

• Solubility: 392 mg/mL at 0 oC [STEPHEN,H & STEPHEN,T (1963)]
• Melting Point: 139-146°C; 143-146 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• RTECS: AJ3278000
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: (HO)2P(O)CH2CO2H

DETAILS

MP Biomedicals - 02195425

Crystalline

DrugBank - DB02823

• Drug Groups: experimental
• Description: A simple organophosphorus compound that inhibits DNA polymerase, especially in viruses and is used as an antiviral agent. [PubChem]

Sigma Aldrich - 284270

Packaging
10, 50 g in glass bottle