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600136-09-2 molecular structure
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tert-butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate

ChemBase ID: 40191
Molecular Formular: C15H19NO4
Molecular Mass: 277.31566
Monoisotopic Mass: 277.13140809
SMILES and InChIs

SMILES:
n1(C(=O)OC(C)(C)C)cc(c2c1ccc(c2)OC)CO
Canonical SMILES:
OCc1cn(c2c1cc(OC)cc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-7-11(19-4)5-6-13(12)16/h5-8,17H,9H2,1-4H3
InChIKey:
OYKYYDIURXPHSS-UHFFFAOYSA-N

Cite this record

CBID:40191 http://www.chembase.cn/molecule-40191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(hydroxymethyl)-5-methoxyindole-1-carboxylate
Synonyms
tert-Butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate
tert-butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate
3-(Hydroxymethyl)-5-methoxy-1H-indole, N-BOC protected 98%
1-Boc-3-Hydroxymethyl-5-methoxyindole
CAS Number
600136-09-2
MDL Number
MFCD05864718
PubChem SID
162044954
PubChem CID
10934730

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.977334  H Acceptors
H Donor LogD (pH = 5.5) 2.1400466 
LogD (pH = 7.4) 2.1400466  Log P 2.1400466 
Molar Refractivity 75.1231 cm3 Polarizability 30.454914 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137 - 139 °C expand Show data source
137-139°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
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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