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130000-78-1 molecular structure
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(4-methoxy-3,5-dimethylpyridin-2-yl)methanamine

ChemBase ID: 52701
Molecular Formular: C9H14N2O
Molecular Mass: 166.22026
Monoisotopic Mass: 166.11061308
SMILES and InChIs

SMILES:
NCc1c(c(c(cn1)C)OC)C
Canonical SMILES:
COc1c(C)cnc(c1C)CN
InChI:
InChI=1S/C9H14N2O/c1-6-5-11-8(4-10)7(2)9(6)12-3/h5H,4,10H2,1-3H3
InChIKey:
CNPVFVHYBKQINB-UHFFFAOYSA-N

Cite this record

CBID:52701 http://www.chembase.cn/molecule-52701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methoxy-3,5-dimethylpyridin-2-yl)methanamine
IUPAC Traditional name
(4-methoxy-3,5-dimethylpyridin-2-yl)methanamine
Synonyms
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)methanamine
(4-Methoxy-3,5-dimethylpyridin-2-yl)methanamine
CAS Number
130000-78-1
MDL Number
MFCD10686625
PubChem SID
162057464
PubChem CID
14645997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14645997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9251183  LogD (pH = 7.4) -0.2894739 
Log P 0.83198524  Molar Refractivity 48.3979 cm3
Polarizability 18.840061 Å3 Polar Surface Area 48.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49 - 51°C expand Show data source
Hydrophobicity(logP)
0.965 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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