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5259-86-9 molecular structure
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methyl 2-[(4-aminophenyl)formamido]acetate hydrochloride

ChemBase ID: 78220
Molecular Formular: C10H13ClN2O3
Molecular Mass: 244.67482
Monoisotopic Mass: 244.06146997
SMILES and InChIs

SMILES:
Nc1ccc(cc1)C(=O)NCC(=O)OC.Cl
Canonical SMILES:
COC(=O)CNC(=O)c1ccc(cc1)N.Cl
InChI:
InChI=1S/C10H12N2O3.ClH/c1-15-9(13)6-12-10(14)7-2-4-8(11)5-3-7;/h2-5H,6,11H2,1H3,(H,12,14);1H
InChIKey:
HKCWWIWEVTZOCX-UHFFFAOYSA-N

Cite this record

CBID:78220 http://www.chembase.cn/molecule-78220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[(4-aminophenyl)formamido]acetate hydrochloride
IUPAC Traditional name
P-aminohippuric acid, ME ester hydrochloride
Synonyms
Methyl [(4-aminobenzoyl)amino]acetate hydrochloride
CAS Number
5259-86-9
MDL Number
MFCD07329992
PubChem SID
162104451
PubChem CID
16232242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16232242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.6959  H Acceptors
H Donor LogD (pH = 5.5) -0.1597443 
LogD (pH = 7.4) -0.15751491  Log P -0.15748641 
Molar Refractivity 55.5872 cm3 Polarizability 20.637243 Å3
Polar Surface Area 81.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
119 - 120°C expand Show data source
Hydrophobicity(logP)
-0.044 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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