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923216-51-7 molecular structure
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2-[(methylamino)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one hydrochloride

ChemBase ID: 31834
Molecular Formular: C8H10ClN3OS
Molecular Mass: 231.7025
Monoisotopic Mass: 231.02331064
SMILES and InChIs

SMILES:
c12c(=O)[nH]c(nc1ccs2)CNC.Cl
Canonical SMILES:
CNCc1nc2ccsc2c(=O)[nH]1.Cl
InChI:
InChI=1S/C8H9N3OS.ClH/c1-9-4-6-10-5-2-3-13-7(5)8(12)11-6;/h2-3,9H,4H2,1H3,(H,10,11,12);1H
InChIKey:
SEVCRTKXDVMDSU-UHFFFAOYSA-N

Cite this record

CBID:31834 http://www.chembase.cn/molecule-31834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(methylamino)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one hydrochloride
IUPAC Traditional name
2-[(methylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one hydrochloride
Synonyms
2-Methylaminomethyl-3H-thieno[3,2-d]pyrimidin-4-one hydrochloride
2-((Methylamino)methyl)thieno[3,2-d]pyrimidin-4(3H)-one hydrochloride
CAS Number
923216-51-7
MDL Number
MFCD11506618
PubChem SID
160995141
PubChem CID
46736544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46736544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.102243  H Acceptors
H Donor LogD (pH = 5.5) -1.9710145 
LogD (pH = 7.4) -0.32355636  Log P -0.077527 
Molar Refractivity 52.4141 cm3 Polarizability 18.916271 Å3
Polar Surface Area 53.49 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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