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674799-96-3 molecular structure
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6-{[4-(aminomethyl)phenyl]methoxy}-7H-purin-2-amine

ChemBase ID: 160266
Molecular Formular: C13H14N6O
Molecular Mass: 270.28986
Monoisotopic Mass: 270.1229091
SMILES and InChIs

SMILES:
c12c(nc(nc1OCc1ccc(cc1)CN)N)nc[nH]2
Canonical SMILES:
NCc1ccc(cc1)COc1nc(N)nc2c1[nH]cn2
InChI:
InChI=1S/C13H14N6O/c14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12/h1-4,7H,5-6,14H2,(H3,15,16,17,18,19)
InChIKey:
UINSGVKWAFJDPI-UHFFFAOYSA-N

Cite this record

CBID:160266 http://www.chembase.cn/molecule-160266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{[4-(aminomethyl)phenyl]methoxy}-7H-purin-2-amine
IUPAC Traditional name
6-{[4-(aminomethyl)phenyl]methoxy}-7H-purin-2-amine
Synonyms
3-Amino-2-methyl-α,α-d2-benzyl Bromide Hydrobromide
3-Amino-2-methyl-benzyl-d2 Bromide Hydrobromide
6-((4-(Aminomethyl)benzyl)oxy)-7H-purin-2-amine
CAS Number
674799-96-3
57414-77-4
PubChem SID
162254401
PubChem CID
25149605

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25149605 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.274069  H Acceptors
H Donor LogD (pH = 5.5) -2.1894443 
LogD (pH = 7.4) -1.2457898  Log P 0.49558425 
Molar Refractivity 77.7147 cm3 Polarizability 28.821642 Å3
Polar Surface Area 115.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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