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100960-20-1 molecular structure
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2-chloro-N,N-dimethyl-9H-purin-6-amine

ChemBase ID: 806492
Molecular Formular: C7H8ClN5
Molecular Mass: 197.62492
Monoisotopic Mass: 197.04682296
SMILES and InChIs

SMILES:
c1nc2c(nc(nc2[nH]1)Cl)N(C)C
Canonical SMILES:
Clc1nc(N(C)C)c2c(n1)[nH]cn2
InChI:
InChI=1S/C7H8ClN5/c1-13(2)6-4-5(10-3-9-4)11-7(8)12-6/h3H,1-2H3,(H,9,10,11,12)
InChIKey:
BJAYANZFEQNNDV-UHFFFAOYSA-N

Cite this record

CBID:806492 http://www.chembase.cn/molecule-806492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N,N-dimethyl-9H-purin-6-amine
IUPAC Traditional name
2-chloro-N,N-dimethyl-9H-purin-6-amine
Synonyms
2-CHLORO-N,N-DIMETHYL-9H-PURIN-6-AMINE
CAS Number
100960-20-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24166 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24166 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.592656  H Acceptors
H Donor LogD (pH = 5.5) 1.3144577 
LogD (pH = 7.4) 1.3120124  Log P 1.3145075 
Molar Refractivity 51.8261 cm3 Polarizability 19.065334 Å3
Polar Surface Area 57.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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