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135459-87-9 molecular structure
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5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid distrontium

ChemBase ID: 70515
Molecular Formular: C12H10N2O8SSr2
Molecular Mass: 517.5214
Monoisotopic Mass: 517.82701029
SMILES and InChIs

SMILES:
c1(c(c(c(s1)N(CC(=O)O)CC(=O)O)C#N)CC(=O)O)C(=O)O.[Sr].[Sr]
Canonical SMILES:
N#Cc1c(sc(c1CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O.[Sr].[Sr]
InChI:
InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;
InChIKey:
WJKLKWHUBHCSFS-UHFFFAOYSA-N

Cite this record

CBID:70515 http://www.chembase.cn/molecule-70515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid distrontium
IUPAC Traditional name
ranelic acid distrontium
Synonyms
Strontium 2,2'-((5-carboxylato-4-(carboxylatomethyl)-3-cyanothiophen-2-yl)azanediyl)diacetate
CAS Number
135459-87-9
PubChem SID
162036230
PubChem CID
9806615

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 9806615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8210318  H Acceptors 10 
H Donor LogD (pH = 5.5) -7.069229 
LogD (pH = 7.4) -12.690591  Log P 0.26756102 
Molar Refractivity 72.991 cm3 Polarizability 27.494787 Å3
Polar Surface Area 176.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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