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220298-96-4 molecular structure
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tert-butyl N-[4-(aminomethyl)phenyl]carbamate

ChemBase ID: 10447
Molecular Formular: C12H18N2O2
Molecular Mass: 222.28352
Monoisotopic Mass: 222.13682783
SMILES and InChIs

SMILES:
c1c(ccc(c1)NC(=O)OC(C)(C)C)CN
Canonical SMILES:
NCc1ccc(cc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3,(H,14,15)
InChIKey:
URXUHALBOWYXJZ-UHFFFAOYSA-N

Cite this record

CBID:10447 http://www.chembase.cn/molecule-10447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[4-(aminomethyl)phenyl]carbamate
IUPAC Traditional name
tert-butyl N-[4-(aminomethyl)phenyl]carbamate
Synonyms
tert-Butyl [4-(aminomethyl)phenyl]carbamate
4-(Aminomethyl)aniline, 1-BOC protected
4-Aminobenzylamine, 4-BOC protected
tert-butyl N-[4-(aminomethyl)phenyl]carbamate
(4-Aminomethyl-phenyl)-carbamic acid tert-butyl ester
4-(Aminomethyl)-N-Boc-aniline
tert-Butyl N-[4-(aminomethyl)phenyl]carbamate
4-(Boc-amino)benzylamine
(4-Aminomethyl-phenyl)-carbamic acid tert-butyl ester
4-(tert-Butoxycarbonylamino)benzylamine
CAS Number
220298-96-4
MDL Number
MFCD02183573
PubChem SID
160973754
PubChem CID
2794659

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.01748  H Acceptors
H Donor LogD (pH = 5.5) -0.9739772 
LogD (pH = 7.4) -0.0044962973  Log P 2.0099754 
Molar Refractivity 64.8236 cm3 Polarizability 24.784119 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-109°C expand Show data source
107-113 °C expand Show data source
89-94°C expand Show data source
Storage Warning
Corrosive/Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C12H18N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 737283 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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