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55364-85-7 molecular structure
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methyl 3-[(pyridin-2-yl)amino]propanoate

ChemBase ID: 113430
Molecular Formular: C9H12N2O2
Molecular Mass: 180.20378
Monoisotopic Mass: 180.08987763
SMILES and InChIs

SMILES:
C(=O)(CCNc1ncccc1)OC
Canonical SMILES:
COC(=O)CCNc1ccccn1
InChI:
InChI=1S/C9H12N2O2/c1-13-9(12)5-7-11-8-4-2-3-6-10-8/h2-4,6H,5,7H2,1H3,(H,10,11)
InChIKey:
CKZDJCJSSSCYFN-UHFFFAOYSA-N

Cite this record

CBID:113430 http://www.chembase.cn/molecule-113430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(pyridin-2-yl)amino]propanoate
IUPAC Traditional name
methyl 3-(pyridin-2-ylamino)propanoate
Synonyms
methyl 3-(pyridin-2-ylamino)propanoate
3-(Pyridin-2-ylamino)-propionic acid methyl ester
CAS Number
55364-85-7
MDL Number
MFCD02708568
PubChem SID
162100156
PubChem CID
818199

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 818199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.20064767  LogD (pH = 7.4) 0.6393591 
Log P 0.68369913  Molar Refractivity 49.9615 cm3
Polarizability 18.71372 Å3 Polar Surface Area 51.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.583 expand Show data source
Hydrophobicity(logP)
1.249 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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