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1187830-77-8 molecular structure
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4-methoxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine hydrochloride

ChemBase ID: 64867
Molecular Formular: C8H12ClN3O
Molecular Mass: 201.65338
Monoisotopic Mass: 201.0668897
SMILES and InChIs

SMILES:
n1cnc2c(c1OC)CCNC2.Cl
Canonical SMILES:
COc1ncnc2c1CCNC2.Cl
InChI:
InChI=1S/C8H11N3O.ClH/c1-12-8-6-2-3-9-4-7(6)10-5-11-8;/h5,9H,2-4H2,1H3;1H
InChIKey:
QDDZJQFJFPYUSQ-UHFFFAOYSA-N

Cite this record

CBID:64867 http://www.chembase.cn/molecule-64867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine hydrochloride
IUPAC Traditional name
4-methoxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine hydrochloride
Synonyms
5,6,7,8-Tetrahydro-4-methoxypyrido[3,4-d]pyrimidine hydrochloride
CAS Number
1187830-77-8
MDL Number
MFCD11846181
PubChem SID
162030606
PubChem CID
50990943

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 50990943 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9794422  LogD (pH = 7.4) -0.29573652 
Log P 0.16623095  Molar Refractivity 45.5344 cm3
Polarizability 17.309889 Å3 Polar Surface Area 47.04 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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