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332927-03-4 molecular structure
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acridine-9-carboxylic acid

ChemBase ID: 92875
Molecular Formular: C14H9NO2
Molecular Mass: 223.22676
Monoisotopic Mass: 223.06332853
SMILES and InChIs

SMILES:
n1c2c(c(c3ccccc13)C(=O)O)cccc2
Canonical SMILES:
OC(=O)c1c2ccccc2nc2c1cccc2
InChI:
InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)
InChIKey:
IYRYQBAAHMBIFT-UHFFFAOYSA-N

Cite this record

CBID:92875 http://www.chembase.cn/molecule-92875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
acridine-9-carboxylic acid
IUPAC Traditional name
acridine-9-carboxylic acid
Synonyms
9-acridinecarboxylic acid hydrate
Acridine-9-carboxylic acid hydrate
NSC 386 Hydrate
Acridine-9-carboxylic acid
9-吖啶甲酸
CAS Number
332927-03-4
5336-90-3
MDL Number
MFCD00149578
MFCD00009734
Beilstein Number
171327
PubChem SID
162079573
PubChem CID
94721

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.7545242  H Acceptors
H Donor LogD (pH = 5.5) 1.2348877 
LogD (pH = 7.4) 0.60578924  Log P 1.2545514 
Molar Refractivity 63.3137 cm3 Polarizability 26.864584 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol (Sparingly) expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
>230°C (dec.) expand Show data source
ca 290°C dec. expand Show data source
Partition Coefficient
3.215 expand Show data source
Storage Condition
Refrigerator 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A190910 external link
An Acridine (A190900) derivative used in the synthesis of short DNA-binding peptides.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Borgions, F. et al.: Helv. Chim. Acta, 89, 1194 (2006)
  • • Pathak, D. et al.: Pharma Chemica, 3, 239 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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