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6950-82-9 molecular structure
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2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid

ChemBase ID: 10060
Molecular Formular: C11H8O5
Molecular Mass: 220.17822
Monoisotopic Mass: 220.03717336
SMILES and InChIs

SMILES:
C(C(=O)O)c1c2c(oc(=O)c1)cc(cc2)O
Canonical SMILES:
OC(=O)Cc1cc(=O)oc2c1ccc(c2)O
InChI:
InChI=1S/C11H8O5/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey:
BNHPMQBVNXMPDU-UHFFFAOYSA-N

Cite this record

CBID:10060 http://www.chembase.cn/molecule-10060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid
IUPAC Traditional name
(7-hydroxy-2-oxochromen-4-yl)acetic acid
Synonyms
(7-Hydroxycoumarin-4-yl)acetic acid
7-Hydroxycoumarin-4-acetic acid
4-(Carboxymethyl)umbelliferone
7-Hydroxy-4-coumarinylacetic acid
7-Hydroxycoumarin-4-acetic acid
7-Hydroxy-2-oxo-2H-1-benzopyran-4-acetic Acid
NSC 642907
NSC 65625
Umbelliferone-4-acetic acid
7-Hydroxycoumarinyl-4-acetic acid
伞形酮-4-乙酸
7-羟基香豆素-4-乙酸
CAS Number
6950-82-9
MDL Number
MFCD00037563
Beilstein Number
204777
PubChem SID
24860338
24879227
160973367
PubChem CID
5338490

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.431163  H Acceptors
H Donor LogD (pH = 5.5) -1.1564078 
LogD (pH = 7.4) -2.638008  Log P 0.9035158 
Molar Refractivity 54.0779 cm3 Polarizability 20.591148 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)
Solubility
DMF: soluble expand Show data source
DMSO: soluble expand Show data source
H2O: soluble (pH ≥ 6) expand Show data source
Melting Point
>195°C(dec) expand Show data source
>195(dec.)°C expand Show data source
194-196 °C(lit.) expand Show data source
212 °C (dec.)(lit.) expand Show data source
pKa
7.8 expand Show data source
Fluorescence
λex 367 nm; λem 455 nm in 0.1 M Tris pH 9.0 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (TLC) expand Show data source
97% expand Show data source
Grade
for fluorescence expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H8O5 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 335665 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 55157 external link
Application
suitable as pH indicator
Toronto Research Chemicals - H825135 external link
Fluorogenic substrate

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Manvar, A., et al.: Eur. J. Med. Chem., 43, 2395 (2008)
  • • Holmes, C., et al.: Bioorg. Med. Chem. Lett., 18, 3382 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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