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304671-58-7 molecular structure
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2,2-dihydroxy-5-methoxy-2,3-dihydro-1H-indene-1,3-dione

ChemBase ID: 150875
Molecular Formular: C10H8O5
Molecular Mass: 208.16752
Monoisotopic Mass: 208.03717336
SMILES and InChIs

SMILES:
COc1ccc2c(c1)C(=O)C(C2=O)(O)O
Canonical SMILES:
COc1ccc2c(c1)C(=O)C(C2=O)(O)O
InChI:
InChI=1S/C10H8O5/c1-15-5-2-3-6-7(4-5)9(12)10(13,14)8(6)11/h2-4,13-14H,1H3
InChIKey:
CHRLGTHYCGMMQQ-UHFFFAOYSA-N

Cite this record

CBID:150875 http://www.chembase.cn/molecule-150875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dihydroxy-5-methoxy-2,3-dihydro-1H-indene-1,3-dione
IUPAC Traditional name
2,2-dihydroxy-5-methoxyindene-1,3-dione
Synonyms
5-Methoxyninhydrin
2,2-Dihydroxy-5-methoxy-1,3-indandione hydrate
5-甲氧基茚三酮
2,2-二羟基-5-甲氧基-1,3-茚满二酮 水合物
CAS Number
304671-58-7
MDL Number
MFCD00075215
PubChem SID
24860888
162245035
PubChem CID
184663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
341002 external link Add to cart Please log in.
Data Source Data ID
PubChem 184663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.268517  H Acceptors
H Donor LogD (pH = 5.5) 0.29305175 
LogD (pH = 7.4) 0.23863852  Log P 0.29379046 
Molar Refractivity 49.9078 cm3 Polarizability 19.099815 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-129 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C10H8O5 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 341002 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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