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7254-19-5 molecular structure
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5-bromo-1H-indole-2-carboxylic acid

ChemBase ID: 35452
Molecular Formular: C9H6BrNO2
Molecular Mass: 240.05344
Monoisotopic Mass: 238.95819044
SMILES and InChIs

SMILES:
c1([nH]c2c(c1)cc(cc2)Br)C(=O)O
Canonical SMILES:
Brc1ccc2c(c1)cc([nH]2)C(=O)O
InChI:
InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey:
YAULOOYNCJDPPU-UHFFFAOYSA-N

Cite this record

CBID:35452 http://www.chembase.cn/molecule-35452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1H-indole-2-carboxylic acid
IUPAC Traditional name
5-bromo-1H-indole-2-carboxylic acid
Synonyms
NSC 73384
5-Bromoindole-2-carboxylic acid
5-Bromo-1H-indole-2-carboxylic acid
5-溴吲哚-2-羧酸
CAS Number
7254-19-5
MDL Number
MFCD00022705
PubChem SID
160998759
24891672
PubChem CID
252137

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5998216  H Acceptors
H Donor LogD (pH = 5.5) 0.5228148 
LogD (pH = 7.4) -0.9247544  Log P 2.4183445 
Molar Refractivity 51.901 cm3 Polarizability 20.661715 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
283 - 285°C expand Show data source
287 - 288 °C expand Show data source
287-288°C expand Show data source
Hydrophobicity(logP)
3.075 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store at -20°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B2761 external link
包装
1 g in poly bottle
Application
Reactant involved in studies of biologically active molecules including:
• Discovery of indole inhibitors of MMP-13 for treatment of arthritic diseases1
• Synthesis of indolyl ethanones as indoleamine 2,3-dioxygenase inhibitors2
• cis-Diaminocyclohexane derivatives prepared for use as factor Xa inhibitors3
• Synthesis of tubulin polymerization inhibitors and cancer cell growth inhibitors4
• Preparation of dual PPARγ/δ agonists5
• Synthesis of chemical probes to examine the role of hFPRL1 receptor in inflammation6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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