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177911-87-4 molecular structure
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tert-butyl 2-(aminomethyl)piperidine-1-carboxylate

ChemBase ID: 30519
Molecular Formular: C11H22N2O2
Molecular Mass: 214.30458
Monoisotopic Mass: 214.16812795
SMILES and InChIs

SMILES:
C(=O)(N1C(CN)CCCC1)OC(C)(C)C
Canonical SMILES:
NCC1CCCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-8,12H2,1-3H3
InChIKey:
PTVRCUVHYMGECC-UHFFFAOYSA-N

Cite this record

CBID:30519 http://www.chembase.cn/molecule-30519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-(aminomethyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 2-(aminomethyl)piperidine-1-carboxylate
Synonyms
2-Aminomethyl-1-Boc-piperidine
tert-butyl 2-(aminomethyl)piperidine-1-carboxylate
2-(Aminomethyl)-1-N-Boc-piperidine
1-Boc-(2-Aminomethyl)piperidine
2-Aminomethyl-piperidine-1-carboxylic acid tert-butyl ester
1,1-Dimethylethyl 2-(aminomethyl)-1-piperidinecarboxylate
2-Aminomethylpiperidine-1-carboxylic acid tert-butyl ester
1-Boc-2-aminomethylpiperidine
1-Boc-2-氨甲基哌啶
CAS Number
177911-87-4
370069-31-1
MDL Number
MFCD01317791
PubChem SID
160993826
PubChem CID
2756482

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7403206  LogD (pH = 7.4) -0.5544711 
Log P 1.203464  Molar Refractivity 59.4505 cm3
Polarizability 23.692034 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Density
1.012 expand Show data source
1.0124 g/mL at 25 °C expand Show data source
Refractive Index
1.4745 expand Show data source
n20/D 1.4745 expand Show data source
Hydrophobicity(logP)
2.303 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
UN3082 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
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-36/37/38-50 expand Show data source
Safety Statements
23-26-36/37-57-60 expand Show data source
26-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335-H400 expand Show data source
H302-H315-H319-H335-H400 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H22N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 687154 external link
Packaging
1 g in glass bottle
Application
Reactant for synthesis of:
• TRPV1 antagonists1
• CHK1 inhibitors2
• p38a MAP kinase inhibitors3
• Carbamoylphosphonates4
• Macrolactams via carbonylation/intramolecular amidation5
• Intramolecular transamidation6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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