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MFCD00124271 molecular structure
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3-[(pyridin-3-yl)carbamoyl]propanoic acid

ChemBase ID: 91961
Molecular Formular: C9H10N2O3
Molecular Mass: 194.1873
Monoisotopic Mass: 194.06914219
SMILES and InChIs

SMILES:
N(c1cccnc1)C(=O)CCC(=O)O
Canonical SMILES:
O=C(Nc1cccnc1)CCC(=O)O
InChI:
InChI=1S/C9H10N2O3/c12-8(3-4-9(13)14)11-7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,11,12)(H,13,14)
InChIKey:
CRCDHMGBWOILNF-UHFFFAOYSA-N

Cite this record

CBID:91961 http://www.chembase.cn/molecule-91961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(pyridin-3-yl)carbamoyl]propanoic acid
IUPAC Traditional name
3-[(pyridin-3-yl)carbamoyl]propanoic acid
Synonyms
4-Oxo-4-(pyrid-3-ylamino)butyric acid 97%
4-oxo-4-(pyridin-3-ylamino)butanoic acid
MDL Number
MFCD00124271
PubChem SID
162078659
PubChem CID
697037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 697037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6488733  H Acceptors
H Donor LogD (pH = 5.5) -1.8715299 
LogD (pH = 7.4) -3.4251375  Log P -0.9857752 
Molar Refractivity 49.6574 cm3 Polarizability 18.579779 Å3
Polar Surface Area 79.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
183-186°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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