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731810-08-5 molecular structure
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methyl 6-amino-1H-indole-4-carboxylate hydrochloride

ChemBase ID: 297313
Molecular Formular: C10H11ClN2O2
Molecular Mass: 226.65954
Monoisotopic Mass: 226.05090528
SMILES and InChIs

SMILES:
COC(=O)c1cc(cc2c1cc[nH]2)N.Cl
Canonical SMILES:
COC(=O)c1cc(N)cc2c1cc[nH]2.Cl
InChI:
InChI=1S/C10H10N2O2.ClH/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;/h2-5,12H,11H2,1H3;1H
InChIKey:
QMSZHGOALNOGQC-UHFFFAOYSA-N

Cite this record

CBID:297313 http://www.chembase.cn/molecule-297313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-amino-1H-indole-4-carboxylate hydrochloride
IUPAC Traditional name
methyl 6-amino-1H-indole-4-carboxylate hydrochloride
Synonyms
6-Aminoindole-4-carboxylic acid methyl ester hydrochloride
Methyl 6-aminoindole-4-carboxylate hydrochloride
CAS Number
731810-08-5
MDL Number
MFCD09258897
PubChem SID
180682844
PubChem CID
46741374

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 46741374 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 1.2458944 
LogD (pH = 7.4) 1.2465504  Log P 1.2465588 
Molar Refractivity 53.8702 cm3 Polarizability 21.09136 Å3
Polar Surface Area 68.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.0876045 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>230°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 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
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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