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532-94-5 molecular structure
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sodium 2-(phenylformamido)acetate hydrate

ChemBase ID: 133420
Molecular Formular: C9H10NNaO4
Molecular Mass: 219.16977
Monoisotopic Mass: 219.05075209
SMILES and InChIs

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

Cite this record

CBID:133420 http://www.chembase.cn/molecule-133420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
532-94-5
EC Number
208-548-4
MDL Number
MFCD00149113
Beilstein Number
3638470
PubChem SID
24895851
162227697
PubChem CID
16219494

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.591235  H Acceptors
H Donor LogD (pH = 5.5) -1.3782723 
LogD (pH = 7.4) -2.8205347  Log P 0.5255455 
Molar Refractivity 56.9548 cm3 Polarizability 17.291676 Å3
Polar Surface Area 69.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.5 M at 20 °C, clear, colorless expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99% expand Show data source
≥99.0% (TLC) expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Impurities
≤0.0005% Phosphorus (P) expand Show data source
≤0.1% Insoluble matter expand Show data source
≤9% water expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
Ca: ≤0.0005% expand Show data source
Cu: ≤0.0005% expand Show data source
Fe: ≤0.0005% expand Show data source
K: ≤0.005% expand Show data source
Mg: ≤0.0005% expand Show data source
NH4+: ≤0.05% expand Show data source
Pb: ≤0.001% expand Show data source
Zn: ≤0.0005% expand Show data source
Antion Traces
chloride (Cl-): ≤0.05% expand Show data source
sulfate (SO42-): ≤0.05% expand Show data source
Linear Formula
C6H5CONHCH2COONa · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H9380 external link
包装
1 kg in poly bottle
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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