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1287-16-7 molecular structure
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iron(2+) ion 1-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 112573
Molecular Formular: C12H12FeO2
Molecular Mass: 244.06748
Monoisotopic Mass: 244.01866712
SMILES and InChIs

SMILES:
[Fe+2].[CH-]1C=CC=C1.[C-]1(C=CC=C1)CC(=O)O
Canonical SMILES:
[CH-]1C=CC=C1.OC(=O)C[C-]1C=CC=C1.[Fe+2]
InChI:
InChI=1S/C7H7O2.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2,(H,8,9);1-5H;/q2*-1;+2
InChIKey:
MOUVOWJUMAKBBM-UHFFFAOYSA-N

Cite this record

CBID:112573 http://www.chembase.cn/molecule-112573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
iron(2+) ion 1-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
iron ion(2+) 1-(carboxymethyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
FERROCENYL ACETIC ACID
CAS Number
1287-16-7
PubChem SID
162097360
PubChem CID
6477725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05224684 external link Add to cart Please log in.
Data Source Data ID
PubChem 6477725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6724796  H Acceptors
H Donor LogD (pH = 5.5) 0.023459066 
LogD (pH = 7.4) -1.7543607  Log P 1.6182 
Molar Refractivity 33.0226 cm3 Polarizability 12.910753 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05224684 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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