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1019388-11-4 molecular structure
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2-[(butan-2-yl)amino]pyridine-4-carboxylic acid

ChemBase ID: 49429
Molecular Formular: C10H14N2O2
Molecular Mass: 194.23036
Monoisotopic Mass: 194.1055277
SMILES and InChIs

SMILES:
C(=O)(c1cc(ncc1)NC(CC)C)O
Canonical SMILES:
CC(Nc1cc(ccn1)C(=O)O)CC
InChI:
InChI=1S/C10H14N2O2/c1-3-7(2)12-9-6-8(10(13)14)4-5-11-9/h4-7H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKey:
UJINVBFLHIOPES-UHFFFAOYSA-N

Cite this record

CBID:49429 http://www.chembase.cn/molecule-49429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(butan-2-yl)amino]pyridine-4-carboxylic acid
IUPAC Traditional name
2-(sec-butylamino)pyridine-4-carboxylic acid
Synonyms
2-(sec-Butylamino)isonicotinic acid
CAS Number
1019388-11-4
MDL Number
MFCD11131996
PubChem SID
162054192
PubChem CID
43176705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
052918 external link Add to cart Please log in.
Data Source Data ID
PubChem 43176705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8868422  H Acceptors
H Donor LogD (pH = 5.5) 0.071175724 
LogD (pH = 7.4) -0.23288612  Log P 0.07693442 
Molar Refractivity 55.356 cm3 Polarizability 20.276587 Å3
Polar Surface Area 62.22 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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