sodium 2-(phenylformamido)acetate hydrate

• ChemBase ID: 133420
• Molecular Formular: C9H10NNaO4
• Molecular Mass: 219.16977
• Monoisotopic Mass: 219.05075209
• SMILES: c1ccc(cc1)C(=O)NCC(=O)[O-].O.[Na+]
• Canonical SMILES: O=C(c1ccccc1)NCC(=O)[O-].O.[Na+]
• InChI: InChI=1S/C9H9NO3.Na.H2O/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;;/h1-5H,6H2,(H,10,13)(H,11,12);;1H2/q;+1;/p-1
• InChIKey: IOZRWVOSUXHESF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(phenylformamido)acetate hydrate
• IUPAC Traditional name: sodium hippurate hydrate
• Synonyms: Sodium hippurate hydrate; Benzoylaminoacetic acid sodium salt; Hippuric acid sodium salt hydrate; N-Benzoylglycine sodium salt; N-苯甲酰基甘氨酸 钠盐; 苯甲酰氨基乙酸 钠盐; 马尿酸 钠盐 水合物; 马尿酸钠 水合物

Database IDs

• CAS Number: 532-94-5
• EC Number: 208-548-4
• MDL Number: MFCD00149113
• Beilstein Number: 3638470
• PubChem SID: 24895851; 162227697
• PubChem CID: 16219494

CALCULATED PROPERTIES

• Acid pKa: 3.591235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3782723
• LogD (pH = 7.4): -2.8205347
• Log P: 0.5255455
• Molar Refractivity: 56.9548 cm^3
• Polarizability: 17.291676 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.5 M at 20 °C, clear, colorless

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (TLC); 99%
• Grade: puriss.
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter; ≤9% water
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.0005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.0005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• Linear Formula: C6H5CONHCH2COONa · xH2O

DETAILS

Sigma Aldrich - H9380

包装
1 kg in poly bottle
25, 100 g in poly bottle