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957204-30-7 molecular structure
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tert-butyl 6-hydroxy-2,3-dihydro-1H-indole-1-carboxylate

ChemBase ID: 293357
Molecular Formular: C13H17NO3
Molecular Mass: 235.27898
Monoisotopic Mass: 235.12084341
SMILES and InChIs

SMILES:
O=C(N1CCc2c1cc(O)cc2)OC(C)(C)C
Canonical SMILES:
O=C(N1CCc2c1cc(O)cc2)OC(C)(C)C
InChI:
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-7-6-9-4-5-10(15)8-11(9)14/h4-5,8,15H,6-7H2,1-3H3
InChIKey:
SXNCTPYZLPTVSQ-UHFFFAOYSA-N

Cite this record

CBID:293357 http://www.chembase.cn/molecule-293357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 6-hydroxy-2,3-dihydro-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 6-hydroxy-2,3-dihydroindole-1-carboxylate
Synonyms
tert-Butyl 6-hydroxyindoline-1-carboxylate
CAS Number
957204-30-7
PubChem SID
180678888
PubChem CID
53415345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD260963 Please log in.
Data Source Data ID
PubChem 53415345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 2.4844944 
LogD (pH = 7.4) 2.4765973  Log P 2.4845963 
Molar Refractivity 64.7566 cm3 Polarizability 24.986017 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 9.128016 
H Acceptors

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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