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63963-40-6 molecular structure
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2-(methylsulfanyl)quinazolin-4-amine

ChemBase ID: 100977
Molecular Formular: C9H9N3S
Molecular Mass: 191.25286
Monoisotopic Mass: 191.0517183
SMILES and InChIs

SMILES:
n1c(c2c(nc1SC)cccc2)N
Canonical SMILES:
CSc1nc2ccccc2c(n1)N
InChI:
InChI=1S/C9H9N3S/c1-13-9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3,(H2,10,11,12)
InChIKey:
MXRPUVYQSUYFTH-UHFFFAOYSA-N

Cite this record

CBID:100977 http://www.chembase.cn/molecule-100977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)quinazolin-4-amine
IUPAC Traditional name
2-(methylsulfanyl)quinazolin-4-amine
Synonyms
2-(methylsulfanyl)-4-quinazolinamine
CAS Number
63963-40-6
MDL Number
MFCD00799294
PubChem SID
162087007
PubChem CID
693785

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 693785 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2946851  LogD (pH = 7.4) 2.4943252 
Log P 2.4975972  Molar Refractivity 56.5193 cm3
Polarizability 22.122004 Å3 Polar Surface Area 51.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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