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MFCD01686641 molecular structure
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5-chloroquinazoline-2,4-diamine

ChemBase ID: 73346
Molecular Formular: C8H7ClN4
Molecular Mass: 194.62098
Monoisotopic Mass: 194.03592392
SMILES and InChIs

SMILES:
n1c(nc(c2c(cccc12)Cl)N)N
Canonical SMILES:
Nc1nc2cccc(c2c(n1)N)Cl
InChI:
InChI=1S/C8H7ClN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)
InChIKey:
VEVDQDKAMWPQSF-UHFFFAOYSA-N

Cite this record

CBID:73346 http://www.chembase.cn/molecule-73346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloroquinazoline-2,4-diamine
IUPAC Traditional name
5-chloroquinazoline-2,4-diamine
Synonyms
5-Chloro-2,4-diaminoquinazoline
MDL Number
MFCD01686641
PubChem SID
162038266
PubChem CID
205130

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0086 external link Add to cart Please log in.
Data Source Data ID
PubChem 205130 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.541775  H Acceptors
H Donor LogD (pH = 5.5) 0.74794626 
LogD (pH = 7.4) 1.6046451  Log P 1.6444988 
Molar Refractivity 53.2656 cm3 Polarizability 20.196629 Å3
Polar Surface Area 77.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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