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396682-90-9 molecular structure
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3-[(1,7-naphthyridin-8-yl)carbamoyl]propanoic acid

ChemBase ID: 12344
Molecular Formular: C12H11N3O3
Molecular Mass: 245.23404
Monoisotopic Mass: 245.08004123
SMILES and InChIs

SMILES:
C(=O)(CCC(=O)Nc1nccc2cccnc12)O
Canonical SMILES:
O=C(Nc1nccc2c1nccc2)CCC(=O)O
InChI:
InChI=1S/C12H11N3O3/c16-9(3-4-10(17)18)15-12-11-8(5-7-14-12)2-1-6-13-11/h1-2,5-7H,3-4H2,(H,17,18)(H,14,15,16)
InChIKey:
QXLLOFROZJRIHD-UHFFFAOYSA-N

Cite this record

CBID:12344 http://www.chembase.cn/molecule-12344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1,7-naphthyridin-8-yl)carbamoyl]propanoic acid
IUPAC Traditional name
3-[(1,7-naphthyridin-8-yl)carbamoyl]propanoic acid
Synonyms
4-(1,7-Naphthyridin-8-ylamino)-4-oxobutanoic acid
CAS Number
396682-90-9
MDL Number
MFCD01319225
PubChem SID
160975651
PubChem CID
2761129

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761129 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5961518  H Acceptors
H Donor LogD (pH = 5.5) -1.1273257 
LogD (pH = 7.4) -2.682753  Log P -0.14205831 
Molar Refractivity 63.8922 cm3 Polarizability 25.138676 Å3
Polar Surface Area 92.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
158-160°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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