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389117-37-7 molecular structure
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4-oxo-4-{6H,7H,8H,9H-pyrido[2,3-b]1,6-naphthyridin-7-yl}butanoic acid

ChemBase ID: 12324
Molecular Formular: C15H15N3O3
Molecular Mass: 285.2979
Monoisotopic Mass: 285.11134136
SMILES and InChIs

SMILES:
C(=O)(CCC(=O)N1Cc2cc3c(nc2CC1)nccc3)O
Canonical SMILES:
OC(=O)CCC(=O)N1CCc2c(C1)cc1c(n2)nccc1
InChI:
InChI=1S/C15H15N3O3/c19-13(3-4-14(20)21)18-7-5-12-11(9-18)8-10-2-1-6-16-15(10)17-12/h1-2,6,8H,3-5,7,9H2,(H,20,21)
InChIKey:
RBEDQSQRUFHMKD-UHFFFAOYSA-N

Cite this record

CBID:12324 http://www.chembase.cn/molecule-12324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-4-{6H,7H,8H,9H-pyrido[2,3-b]1,6-naphthyridin-7-yl}butanoic acid
IUPAC Traditional name
4-oxo-4-{6H,8H,9H-pyrido[2,3-b]1,6-naphthyridin-7-yl}butanoic acid
Synonyms
4-(8,9-Dihydropyrido[2,3-b]-1,6-naphthyridin-7(6H)-yl)-4-oxobutanoic acid
4-(8,9-Dihydropyrido[2,3-b][1,6]naphthydrin-7(6H)-yl)-4-oxobutanoic acid
4-(7,8-Dihydro-5H-1,6,9-triazaanthracen-6-yl)-4-oxobutyric acid
7-(3-Carboxypropanoyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,6]naphthyridine
4-(7,8-Dihydro-5H-1,6,9-triazaanthracen-6-yl)-4-oxobutanoic acid
CAS Number
389117-37-7
MDL Number
MFCD00203038
PubChem SID
160975631
PubChem CID
2761112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.103109  H Acceptors
H Donor LogD (pH = 5.5) -1.109798 
LogD (pH = 7.4) -2.7959602  Log P 0.30109838 
Molar Refractivity 75.8342 cm3 Polarizability 29.272287 Å3
Polar Surface Area 83.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
210-212°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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