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57561-39-4 molecular structure
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tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate

ChemBase ID: 70675
Molecular Formular: C8H17NO3
Molecular Mass: 175.22548
Monoisotopic Mass: 175.12084341
SMILES and InChIs

SMILES:
C(CN(C)C(=O)OC(C)(C)C)O
Canonical SMILES:
OCCN(C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C8H17NO3/c1-8(2,3)12-7(11)9(4)5-6-10/h10H,5-6H2,1-4H3
InChIKey:
RFDSJHHLGFFVHD-UHFFFAOYSA-N

Cite this record

CBID:70675 http://www.chembase.cn/molecule-70675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate
IUPAC Traditional name
tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate
Synonyms
N-Boc-N-methyl-aminoethanol
tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate
tert-Butyl (2-hydroxyethyl)(methyl)carbamate
CAS Number
57561-39-4
MDL Number
MFCD03425857
PubChem SID
162036388
PubChem CID
545700

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 545700 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.570525  H Acceptors
H Donor LogD (pH = 5.5) 0.4002126 
LogD (pH = 7.4) 0.4002126  Log P 0.4002126 
Molar Refractivity 45.9808 cm3 Polarizability 18.026667 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.15 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
95% expand Show data source
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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