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40643-55-8 molecular structure
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2-[methyl(phenyl)amino]acetic acid hydrochloride

ChemBase ID: 55051
Molecular Formular: C9H12ClNO2
Molecular Mass: 201.65008
Monoisotopic Mass: 201.05565631
SMILES and InChIs

SMILES:
N(CC(=O)O)(c1ccccc1)C.Cl
Canonical SMILES:
CN(c1ccccc1)CC(=O)O.Cl
InChI:
InChI=1S/C9H11NO2.ClH/c1-10(7-9(11)12)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,11,12);1H
InChIKey:
GYPHSVJFSAGJNQ-UHFFFAOYSA-N

Cite this record

CBID:55051 http://www.chembase.cn/molecule-55051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[methyl(phenyl)amino]acetic acid hydrochloride
IUPAC Traditional name
[methyl(phenyl)amino]acetic acid hydrochloride
Synonyms
2-[methyl(phenyl)amino]acetic acid hydrochloride
N-Methyl-N-phenylglycine hydrochloride
CAS Number
40643-55-8
MDL Number
MFCD13186269
PubChem SID
162059814
PubChem CID
12285742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12285742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5795302  H Acceptors
H Donor LogD (pH = 5.5) 0.5900311 
LogD (pH = 7.4) -1.1848165  Log P 1.559273 
Molar Refractivity 46.5712 cm3 Polarizability 17.506872 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.81 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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