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914349-04-5 molecular structure
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tert-butyl 3-(hydroxymethyl)-6-methyl-1H-indole-1-carboxylate

ChemBase ID: 66321
Molecular Formular: C15H19NO3
Molecular Mass: 261.31626
Monoisotopic Mass: 261.13649347
SMILES and InChIs

SMILES:
n1(cc(c2ccc(cc12)C)CO)C(=O)OC(C)(C)C
Canonical SMILES:
OCc1cn(c2c1ccc(c2)C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H19NO3/c1-10-5-6-12-11(9-17)8-16(13(12)7-10)14(18)19-15(2,3)4/h5-8,17H,9H2,1-4H3
InChIKey:
YCSDACNYFYHMLH-UHFFFAOYSA-N

Cite this record

CBID:66321 http://www.chembase.cn/molecule-66321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(hydroxymethyl)-6-methyl-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(hydroxymethyl)-6-methylindole-1-carboxylate
Synonyms
1-Boc-3-Hydroxymethyl-6-methylindole
3-(Hydroxymethyl)-6-methyl-1H-indole-1-carboxylic acid tert-butyl ester
3-(Hydroxymethyl)-6-methyl-1H-indole, N-BOC protected 98%
CAS Number
914349-04-5
MDL Number
MFCD05864708
PubChem SID
162032059
PubChem CID
40428530

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.941201  H Acceptors
H Donor LogD (pH = 5.5) 2.8111393 
LogD (pH = 7.4) 2.8111393  Log P 2.8111393 
Molar Refractivity 73.7011 cm3 Polarizability 29.705374 Å3
Polar Surface Area 51.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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