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325970-23-8 molecular structure
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7-[(5-hydroxypyridin-3-yl)formamido]heptanoic acid

ChemBase ID: 11193
Molecular Formular: C13H18N2O4
Molecular Mass: 266.29302
Monoisotopic Mass: 266.12665707
SMILES and InChIs

SMILES:
c1(C(=O)NCCCCCCC(=O)O)cc(cnc1)O
Canonical SMILES:
OC(=O)CCCCCCNC(=O)c1cncc(c1)O
InChI:
InChI=1S/C13H18N2O4/c16-11-7-10(8-14-9-11)13(19)15-6-4-2-1-3-5-12(17)18/h7-9,16H,1-6H2,(H,15,19)(H,17,18)
InChIKey:
LVCBUOAQGBKVRR-UHFFFAOYSA-N

Cite this record

CBID:11193 http://www.chembase.cn/molecule-11193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[(5-hydroxypyridin-3-yl)formamido]heptanoic acid
IUPAC Traditional name
7-[(5-hydroxypyridin-3-yl)formamido]heptanoic acid
Synonyms
7-[(5-Hydroxy-pyridine-3-carbonyl)-amino]-heptanoic acid
CAS Number
325970-23-8
MDL Number
MFCD00980622
PubChem SID
160974500
PubChem CID
1747852

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 1747852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.463586  H Acceptors
H Donor LogD (pH = 5.5) -0.3135325 
LogD (pH = 7.4) -2.1503844  Log P 0.5390928 
Molar Refractivity 69.1991 cm3 Polarizability 26.348944 Å3
Polar Surface Area 99.52 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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