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MFCD06245396 molecular structure
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2-[(4-aminobutyl)amino]pyridine-3-carboxylic acid

ChemBase ID: 73479
Molecular Formular: C10H15N3O2
Molecular Mass: 209.245
Monoisotopic Mass: 209.11642674
SMILES and InChIs

SMILES:
n1c(c(ccc1)C(=O)O)NCCCCN
Canonical SMILES:
NCCCCNc1ncccc1C(=O)O
InChI:
InChI=1S/C10H15N3O2/c11-5-1-2-6-12-9-8(10(14)15)4-3-7-13-9/h3-4,7H,1-2,5-6,11H2,(H,12,13)(H,14,15)
InChIKey:
KWBVRLFOOZVWIJ-UHFFFAOYSA-N

Cite this record

CBID:73479 http://www.chembase.cn/molecule-73479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-aminobutyl)amino]pyridine-3-carboxylic acid
IUPAC Traditional name
2-[(4-aminobutyl)amino]pyridine-3-carboxylic acid
Synonyms
2-(4-Aminobutylamino)nicotinic acid
MDL Number
MFCD06245396
PubChem SID
162038398
PubChem CID
2771704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2771704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5081348  H Acceptors
H Donor LogD (pH = 5.5) -2.421297 
LogD (pH = 7.4) -1.4349848  Log P -1.376336 
Molar Refractivity 59.1244 cm3 Polarizability 21.806911 Å3
Polar Surface Area 88.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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