Home > Compound List > Compound details
50899-59-7 molecular structure
click picture or here to close

1-(hydroxymethyl)-2,3-dihydro-1H-indole-2,3-dione

ChemBase ID: 60692
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
N1(C(=O)C(=O)c2c1cccc2)CO
Canonical SMILES:
OCN1C(=O)C(=O)c2c1cccc2
InChI:
InChI=1S/C9H7NO3/c11-5-10-7-4-2-1-3-6(7)8(12)9(10)13/h1-4,11H,5H2
InChIKey:
MHGOPQDELUOKPE-UHFFFAOYSA-N

Cite this record

CBID:60692 http://www.chembase.cn/molecule-60692.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(hydroxymethyl)-2,3-dihydro-1H-indole-2,3-dione
IUPAC Traditional name
1-(hydroxymethyl)indole-2,3-dione
Synonyms
1-Hydroxymethyl-1H-indole-2,3-dione
1-(Hydroxymethyl)-1H-indole-2,3-dione
CAS Number
50899-59-7
MDL Number
MFCD00091821
PubChem SID
162026433
PubChem CID
39834

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.78303  H Acceptors
H Donor LogD (pH = 5.5) 0.23560856 
LogD (pH = 7.4) 0.23560838  Log P 0.23560856 
Molar Refractivity 44.6927 cm3 Polarizability 17.035727 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157 - 159°C expand Show data source
Partition Coefficient
0.853 expand Show data source
Hydrophobicity(logP)
-0.076 expand Show data source
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
95+% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle