P-Aminohippuric acid, ME ester
Basic information
- CAS
5259-86-9- Standard SMILES
COC(=O)CNC(=O)c1ccc(N)cc1- InChIKey
AHFZNHPVGUTXIH-UHFFFAOYSA-N- Molecular formula
- C10H12N2O3
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.08479225
Names & identifiers
- Preferred name
- P-Aminohippuric acid, ME ester
- IUPAC
- methyl 2-[(4-aminobenzoyl)amino]acetate
- English name
- Methyl [(4-aminobenzoyl)amino]acetate hydrochloride
- Molecular formula
- C10H12N2O3
- Molecular weight
- 208.21
Names & synonyms
5259-86-9DTXSID30875960P-AMINOHIPPURIC ACID, ME ESTERRefChem:367571DTXCID401014076methyl 2-[(4-aminophenyl)formamido]acetatemethyl 2-[(4-aminobenzoyl)amino]acetatemethyl N-(4-aminobenzoyl)glycinateMethyl [(4-aminobenzoyl)amino]acetateMETHYL[(4-AMINOBENZOYL)AMINO]ACETATEHYDROCHLORIDEmethyl [(4-aminobenzoyl)amino]acetate hydrochloridemethyl-p-amino-hippurate
Show more names
Glycine, N-(4-aMinobenzoyl)-, Methyl ester
CHEMBL3278336SCHEMBL10528940FAA25986AKOS003624987ST034315CS-0246800EN300-34384methyl 2-[(4-aminophenyl)carbonylamino]acetate
Database identifiers
- CAS
5259-86-9- PubChem CID
- 4036385
- DTXSID
DTXSID30875960- ChEMBL
CHEMBL3278336- Nikkaji
- J1.586.229G
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 235
Experimental & physicochemical properties
LogP-0.23
Physicochemical properties
- Melting point
- 130 · 130-131 °C
- Boiling point
- 431.5 · 431.5±30.0 °C(Predicted)
- Density
- 1.235 · 1.235±0.06 g/cm3(Predicted)
- pka
- 13.87 · 13.87±0.46(Predicted)
- form
- solid
- InChI
- 1S/C10H12N2O3/c1-15-9(13)6-12-10(14)7-2-4-8(11)5-3-7/h2-5H,6,11H2,1H3,(H,12,14)
- InChIKey
- AHFZNHPVGUTXIH-UHFFFAOYSA-N
- SMILES
- O=C(NCC(OC)=O)C1=CC=C(N)C=C1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
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Compound notes
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