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937046-95-2 molecular structure
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N-(1H-pyrrol-1-yl)(tert-butoxy)formamide

ChemBase ID: 65733
Molecular Formular: C9H14N2O2
Molecular Mass: 182.21966
Monoisotopic Mass: 182.1055277
SMILES and InChIs

SMILES:
c1cccn1NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(Nn1cccc1)OC(C)(C)C
InChI:
InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)10-11-6-4-5-7-11/h4-7H,1-3H3,(H,10,12)
InChIKey:
JDOTVVAIWOCYFL-UHFFFAOYSA-N

Cite this record

CBID:65733 http://www.chembase.cn/molecule-65733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1H-pyrrol-1-yl)(tert-butoxy)formamide
IUPAC Traditional name
N-(pyrrol-1-yl)(tert-butoxy)formamide
Synonyms
Pyrrol-1-yl-carbamicacid tert-butyl ester
tert-Butyl 1H-pyrrol-1-ylcarbamate
CAS Number
937046-95-2
MDL Number
MFCD09863891
PubChem SID
162031472
PubChem CID
49760548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49760548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.431267  H Acceptors
H Donor LogD (pH = 5.5) 1.467808 
LogD (pH = 7.4) 1.467808  Log P 1.467808 
Molar Refractivity 50.5226 cm3 Polarizability 19.147835 Å3
Polar Surface Area 43.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.066 expand Show data source
Refractive Index
10505 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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