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910036-99-6 molecular structure
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methyl({[6-(oxan-4-yloxy)pyridin-3-yl]methyl})amine

ChemBase ID: 77446
Molecular Formular: C12H18N2O2
Molecular Mass: 222.28352
Monoisotopic Mass: 222.13682783
SMILES and InChIs

SMILES:
n1c(ccc(c1)CNC)OC1CCOCC1
Canonical SMILES:
CNCc1ccc(nc1)OC1CCOCC1
InChI:
InChI=1S/C12H18N2O2/c1-13-8-10-2-3-12(14-9-10)16-11-4-6-15-7-5-11/h2-3,9,11,13H,4-8H2,1H3
InChIKey:
CWRQCHDTRDIGCU-UHFFFAOYSA-N

Cite this record

CBID:77446 http://www.chembase.cn/molecule-77446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[6-(oxan-4-yloxy)pyridin-3-yl]methyl})amine
IUPAC Traditional name
methyl({[6-(oxan-4-yloxy)pyridin-3-yl]methyl})amine
Synonyms
N-methyl-[6-(tetrahydropyran-4-yloxy)pyrid-3-yl]methylamine
5-[(Methylamino)methyl]-2-(tetrahydro-2H-pyran-4-yloxy)pyridine 97%
CAS Number
910036-99-6
MDL Number
MFCD09879908
PubChem SID
162042318
PubChem CID
24229584

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229584 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3961082  LogD (pH = 7.4) -1.063875 
Log P 0.7118946  Molar Refractivity 62.4013 cm3
Polarizability 24.485447 Å3 Polar Surface Area 43.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
180°C/0.8mm expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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