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61825-94-3 molecular structure
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platinum(2+) ion (1R,2R)-cyclohexane-1,2-diamine oxalate

ChemBase ID: 70491
Molecular Formular: C8H14N2O4Pt
Molecular Mass: 397.28576
Monoisotopic Mass: 397.06014794
SMILES and InChIs

SMILES:
C1CC[C@H]([C@@H](C1)N)N.[Pt+2].[O-]C(=O)C(=O)[O-]
Canonical SMILES:
[O-]C(=O)C(=O)[O-].N[C@@H]1CCCC[C@H]1N.[Pt+2]
InChI:
InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1
InChIKey:
ZROHGHOFXNOHSO-BNTLRKBRSA-L

Cite this record

CBID:70491 http://www.chembase.cn/molecule-70491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
platinum(2+) ion (1R,2R)-cyclohexane-1,2-diamine oxalate
IUPAC Traditional name
platinum(2+) ion (1R,2R)-cyclohexane-1,2-diamine oxalate
Synonyms
Oxaliplatin
CAS Number
61825-94-3
PubChem SID
162036207
PubChem CID
9887054

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 9887054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.8559394  LogD (pH = 7.4) -2.7383268 
Log P -0.007973737  Molar Refractivity 33.952 cm3
Polarizability 14.118806 Å3 Polar Surface Area 52.04 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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