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626223-48-1 molecular structure
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bis(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid

ChemBase ID: 13631
Molecular Formular: C12H17N5O4
Molecular Mass: 295.29448
Monoisotopic Mass: 295.12805405
SMILES and InChIs

SMILES:
n1c(nc(nc1C(=O)O)N1CCOCC1)N1CCOCC1
Canonical SMILES:
OC(=O)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
InChI:
InChI=1S/C12H17N5O4/c18-10(19)9-13-11(16-1-5-20-6-2-16)15-12(14-9)17-3-7-21-8-4-17/h1-8H2,(H,18,19)
InChIKey:
SLQFUXWZUXEQSX-UHFFFAOYSA-N

Cite this record

CBID:13631 http://www.chembase.cn/molecule-13631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid
IUPAC Traditional name
bis(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid
Synonyms
4,6-Di-morpholin-4-yl-[1,3,5]triazine-2-carboxylic acid
CAS Number
626223-48-1
MDL Number
MFCD03878487
PubChem SID
160976938
PubChem CID
1288587

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 1288587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.41321  H Acceptors
H Donor LogD (pH = 5.5) -1.1097112 
LogD (pH = 7.4) -1.9460739  Log P 1.1410002 
Molar Refractivity 76.3369 cm3 Polarizability 27.144339 Å3
Polar Surface Area 100.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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