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905710-14-7 molecular structure
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tert-butyl 5-bromo-3-(hydroxymethyl)-1H-indole-1-carboxylate

ChemBase ID: 66323
Molecular Formular: C14H16BrNO3
Molecular Mass: 326.18574
Monoisotopic Mass: 325.03135538
SMILES and InChIs

SMILES:
n1(cc(c2cc(ccc12)Br)CO)C(=O)OC(C)(C)C
Canonical SMILES:
OCc1cn(c2c1cc(Br)cc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-9(8-17)11-6-10(15)4-5-12(11)16/h4-7,17H,8H2,1-3H3
InChIKey:
LPXSZZFLLCBIJX-UHFFFAOYSA-N

Cite this record

CBID:66323 http://www.chembase.cn/molecule-66323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5-bromo-3-(hydroxymethyl)-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 5-bromo-3-(hydroxymethyl)indole-1-carboxylate
Synonyms
1-Boc-5-Bromo-3-hydroxymethylindole
5-Bromo-3-hydroxymethylindole-1-carboxylic acid tert-butyl ester
5-Bromo-3-(hydroxymethyl)indole, N-BOC protected 98%
CAS Number
905710-14-7
MDL Number
MFCD05864710
PubChem SID
162032061
PubChem CID
40428532

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.92906  H Acceptors
H Donor LogD (pH = 5.5) 3.0664706 
LogD (pH = 7.4) 3.0664706  Log P 3.0664706 
Molar Refractivity 76.2827 cm3 Polarizability 30.68513 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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