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404888-00-2 molecular structure
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tert-butyl 3-formyl-4-hydroxy-1H-indole-1-carboxylate

ChemBase ID: 66333
Molecular Formular: C14H15NO4
Molecular Mass: 261.2732
Monoisotopic Mass: 261.10010797
SMILES and InChIs

SMILES:
n1(cc(c2c(cccc12)O)C=O)C(=O)OC(C)(C)C
Canonical SMILES:
O=Cc1cn(c2c1c(O)ccc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-7-9(8-16)12-10(15)5-4-6-11(12)17/h4-8,17H,1-3H3
InChIKey:
UTVZHXNPZANGME-UHFFFAOYSA-N

Cite this record

CBID:66333 http://www.chembase.cn/molecule-66333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-formyl-4-hydroxy-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 3-formyl-4-hydroxyindole-1-carboxylate
Synonyms
1-Boc-3-Formyl-4-hydroxyindole
4-Hydroxyindole-3-carboxaldehyde, N-BOC protected 98%
CAS Number
404888-00-2
MDL Number
MFCD05864720
PubChem SID
162032071
PubChem CID
11010752

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.852102  H Acceptors
H Donor LogD (pH = 5.5) 2.473813 
LogD (pH = 7.4) 2.459041  Log P 2.4740047 
Molar Refractivity 70.4089 cm3 Polarizability 27.992548 Å3
Polar Surface Area 68.53 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
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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