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669083-52-7 molecular structure
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2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

ChemBase ID: 16942
Molecular Formular: C9H12N2O2
Molecular Mass: 180.20378
Monoisotopic Mass: 180.08987763
SMILES and InChIs

SMILES:
c1(CN(CC(=O)O)C)ccccn1
Canonical SMILES:
CN(Cc1ccccn1)CC(=O)O
InChI:
InChI=1S/C9H12N2O2/c1-11(7-9(12)13)6-8-4-2-3-5-10-8/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey:
ZWHPSRPVBRXIJM-UHFFFAOYSA-N

Cite this record

CBID:16942 http://www.chembase.cn/molecule-16942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
IUPAC Traditional name
[methyl(pyridin-2-ylmethyl)amino]acetic acid
Synonyms
N-methyl-N-(pyridin-2-ylmethyl)glycine
(Methyl-pyridin-2-ylmethyl-amino)-acetic acid
CAS Number
669083-52-7
MDL Number
MFCD07643172
PubChem SID
160980249
PubChem CID
6483882

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6483882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4694612  H Acceptors
H Donor LogD (pH = 5.5) -2.0993166 
LogD (pH = 7.4) -2.861111  Log P -2.073385 
Molar Refractivity 48.0062 cm3 Polarizability 18.840088 Å3
Polar Surface Area 53.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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