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908010-94-6 molecular structure
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1H,2H,3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione hydrochloride

ChemBase ID: 64659
Molecular Formular: C7H10ClN3O2
Molecular Mass: 203.6262
Monoisotopic Mass: 203.04615426
SMILES and InChIs

SMILES:
[nH]1c(=O)c2c([nH]c1=O)CCNC2.Cl
Canonical SMILES:
O=c1[nH]c(=O)[nH]c2c1CNCC2.Cl
InChI:
InChI=1S/C7H9N3O2.ClH/c11-6-4-3-8-2-1-5(4)9-7(12)10-6;/h8H,1-3H2,(H2,9,10,11,12);1H
InChIKey:
KSZSWTZRQBKBCB-UHFFFAOYSA-N

Cite this record

CBID:64659 http://www.chembase.cn/molecule-64659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione hydrochloride
IUPAC Traditional name
1H,3H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione hydrochloride
Synonyms
5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione hydrochloride
CAS Number
908010-94-6
MDL Number
MFCD10699253
PubChem SID
162030398
PubChem CID
44118284

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
069987 external link Add to cart Please log in.
Data Source Data ID
PubChem 44118284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.975591  H Acceptors
H Donor LogD (pH = 5.5) -4.477283 
LogD (pH = 7.4) -2.8034003  Log P -1.8621528 
Molar Refractivity 42.5001 cm3 Polarizability 15.940933 Å3
Polar Surface Area 70.23 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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