Home > Compound List > Compound details
MFCD13562857 molecular structure
click picture or here to close

2-[(oxan-4-ylmethyl)amino]pyridine-4-carboxylic acid

ChemBase ID: 50051
Molecular Formular: C12H16N2O3
Molecular Mass: 236.26704
Monoisotopic Mass: 236.11609238
SMILES and InChIs

SMILES:
C(=O)(c1cc(ncc1)NCC1CCOCC1)O
Canonical SMILES:
OC(=O)c1ccnc(c1)NCC1CCOCC1
InChI:
InChI=1S/C12H16N2O3/c15-12(16)10-1-4-13-11(7-10)14-8-9-2-5-17-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H,13,14)(H,15,16)
InChIKey:
LBEICPACIGCTPA-UHFFFAOYSA-N

Cite this record

CBID:50051 http://www.chembase.cn/molecule-50051.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(oxan-4-ylmethyl)amino]pyridine-4-carboxylic acid
IUPAC Traditional name
2-[(oxan-4-ylmethyl)amino]pyridine-4-carboxylic acid
Synonyms
2-[(Tetrahydro-2H-pyran-4-ylmethyl)amino]-isonicotinic acid
MDL Number
MFCD13562857
PubChem SID
162054814
PubChem CID
53408849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053540 external link Add to cart Please log in.
Data Source Data ID
PubChem 53408849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8858922  H Acceptors
H Donor LogD (pH = 5.5) -0.8038586 
LogD (pH = 7.4) -1.0940957  Log P -0.7984518 
Molar Refractivity 64.9581 cm3 Polarizability 23.949827 Å3
Polar Surface Area 71.45 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle