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852431-03-9 molecular structure
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methyl({[3-(pyrimidin-5-yl)phenyl]methyl})amine

ChemBase ID: 91230
Molecular Formular: C12H13N3
Molecular Mass: 199.25172
Monoisotopic Mass: 199.11094743
SMILES and InChIs

SMILES:
N(Cc1cc(ccc1)c1cncnc1)C
Canonical SMILES:
CNCc1cccc(c1)c1cncnc1
InChI:
InChI=1S/C12H13N3/c1-13-6-10-3-2-4-11(5-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3
InChIKey:
AKWRDWWCLOUCIB-UHFFFAOYSA-N

Cite this record

CBID:91230 http://www.chembase.cn/molecule-91230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[3-(pyrimidin-5-yl)phenyl]methyl})amine
IUPAC Traditional name
methyl({[3-(pyrimidin-5-yl)phenyl]methyl})amine
Synonyms
N-Methyl-3-(pyrimidin-5-yl)benzylamine 97%
CAS Number
852431-03-9
MDL Number
MFCD08060515
PubChem SID
162077934
PubChem CID
7164611

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 7164611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9455968  LogD (pH = 7.4) -1.0394285 
Log P 1.2553097  Molar Refractivity 61.1065 cm3
Polarizability 24.779535 Å3 Polar Surface Area 37.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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