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32387-21-6 molecular structure
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1-methyl-1H-indole-3-carboxylic acid

ChemBase ID: 59679
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c1(cn(c2c1cccc2)C)C(=O)O
Canonical SMILES:
OC(=O)c1cn(c2c1cccc2)C
InChI:
InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)
InChIKey:
HVRCLXXJIQTXHC-UHFFFAOYSA-N

Cite this record

CBID:59679 http://www.chembase.cn/molecule-59679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-indole-3-carboxylic acid
IUPAC Traditional name
1-methylindole-3-carboxylic acid
Synonyms
1-Methyl-1H-indole-3-carboxylic acid
1-Methylindole-3-carboxylic acid
1-Methylindole-3-carboxylic acid
1-甲基吲哚-3-甲酸
CAS Number
32387-21-6
MDL Number
MFCD01321244
PubChem SID
24870267
162064442
PubChem CID
854040

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5168962  H Acceptors
H Donor LogD (pH = 5.5) -0.02215794 
LogD (pH = 7.4) -1.4170035  Log P 1.9532667 
Molar Refractivity 49.2974 cm3 Polarizability 19.626404 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
197-200 °C (dec.)(lit.) 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
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
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 465313 external link
Packaging
1, 5 g in glass bottle
Application

• Reactant for preparation of bisindolyl pyrimidinones analogs of PKC inhibitor LY3335311
• Reactant for preparation of (heteroaryl)(carboxamido)arylpyrrole derivatives as Cdc7 kinase inhibitors, antitumor and antiproliferative agents2
• Reactant for preparation of (pyrrolidinylmethoxy)cyclohexanecarboxylic acids as antigen-4 (VLA-4) antagonists3
• Reactant for preparation of EphB3 receptor tyrosine kinase inhibitors4
• Reactant for preparation of pyrazolodiazepine derivatives as human P2X7 receptor antagonists5
• Reactant for preparation of potent nonpeptidic urotensin II receptor agonists6
• Reactant for preparation of pyrrolizidine esters, amides, and ureas as 5-HT4 receptor ligands7

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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