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1000578-08-4 molecular structure
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2,4-dichloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine

ChemBase ID: 64691
Molecular Formular: C7H7Cl2N3
Molecular Mass: 204.05658
Monoisotopic Mass: 203.0017026
SMILES and InChIs

SMILES:
n1c(nc2c(c1Cl)CCNC2)Cl
Canonical SMILES:
Clc1nc2CNCCc2c(n1)Cl
InChI:
InChI=1S/C7H7Cl2N3/c8-6-4-1-2-10-3-5(4)11-7(9)12-6/h10H,1-3H2
InChIKey:
IPSIICUFLIHDCA-UHFFFAOYSA-N

Cite this record

CBID:64691 http://www.chembase.cn/molecule-64691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
IUPAC Traditional name
2,4-dichloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
Synonyms
2,4-Dichloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CAS Number
1000578-08-4
MDL Number
MFCD09835496
PubChem SID
162030430
PubChem CID
44630727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44630727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.63039935  LogD (pH = 7.4) 1.0371753 
Log P 1.4622169  Molar Refractivity 50.1224 cm3
Polarizability 18.797894 Å3 Polar Surface Area 37.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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