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202745-73-1 molecular structure
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1-methyl-1H-indole-6-carboxylic acid

ChemBase ID: 58659
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c1c(cc2c(c1)ccn2C)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)n(C)cc2
InChI:
InChI=1S/C10H9NO2/c1-11-5-4-7-2-3-8(10(12)13)6-9(7)11/h2-6H,1H3,(H,12,13)
InChIKey:
DJQOGNYSBOIJKE-UHFFFAOYSA-N

Cite this record

CBID:58659 http://www.chembase.cn/molecule-58659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-indole-6-carboxylic acid
IUPAC Traditional name
1-methylindole-6-carboxylic acid
Synonyms
1-Methyl-1H-indole-6-carboxylic acid
6-Carboxy-1-methyl-1H-indole
1-Methyl-1H-indole-6-carboxylic acid 97%
CAS Number
202745-73-1
MDL Number
MFCD08690250
PubChem SID
162063422
PubChem CID
19819261

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9020712  H Acceptors
H Donor LogD (pH = 5.5) 0.079457976 
LogD (pH = 7.4) -1.3818483  Log P 1.9532667 
Molar Refractivity 49.2974 cm3 Polarizability 19.62083 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
196.5-197.5°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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