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14333-96-1 molecular structure
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N-hexyl-7H-purin-6-amine

ChemBase ID: 104835
Molecular Formular: C11H17N5
Molecular Mass: 219.28618
Monoisotopic Mass: 219.14839557
SMILES and InChIs

SMILES:
CCCCCCNc1ncnc2c1nc[nH]2
Canonical SMILES:
CCCCCCNc1ncnc2c1nc[nH]2
InChI:
InChI=1S/C11H17N5/c1-2-3-4-5-6-12-10-9-11(14-7-13-9)16-8-15-10/h7-8H,2-6H2,1H3,(H2,12,13,14,15,16)
InChIKey:
SSVCRPKUKBLUMH-UHFFFAOYSA-N

Cite this record

CBID:104835 http://www.chembase.cn/molecule-104835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-hexyl-7H-purin-6-amine
N-hexyl-9H-purin-6-amine
IUPAC Traditional name
N-hexyl-7H-purin-6-amine
adenine,N6-hexyl
Synonyms
N6-Hexyladenine
6-n-HEXYLAMINOPURINE
CAS Number
14333-96-1
PubChem SID
162091790
PubChem CID
1870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.227326  H Acceptors
H Donor LogD (pH = 5.5) 1.7664449 
LogD (pH = 7.4) 1.9379748  Log P 1.9412702 
Molar Refractivity 66.7885 cm3 Polarizability 24.389788 Å3
Polar Surface Area 66.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157371 external link
Crystalline
MP Biomedicals - 05203553 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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