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131667-57-7 molecular structure
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tert-butyl 1,2,3,4-tetrahydropyridine-1-carboxylate

ChemBase ID: 142961
Molecular Formular: C10H17NO2
Molecular Mass: 183.24748
Monoisotopic Mass: 183.12592879
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCCC=C1
Canonical SMILES:
O=C(N1CCCC=C1)OC(C)(C)C
InChI:
InChI=1S/C10H17NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h5,7H,4,6,8H2,1-3H3
InChIKey:
VIBQTJLMJANION-UHFFFAOYSA-N

Cite this record

CBID:142961 http://www.chembase.cn/molecule-142961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1,2,3,4-tetrahydropyridine-1-carboxylate
IUPAC Traditional name
tert-butyl 3,4-dihydro-2H-pyridine-1-carboxylate
Synonyms
1-N-Boc-1,2,3,4-tetrahydropyridine
3,4-Dihydro-1(2H)-pyridinecarboxylic acid 1,1-dimethylethyl ester
N-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydropyridine
tert-Butyl 3,4-dihydropyridine-1(2H)-carboxylate
N-Boc-3,4-dihydro-2H-pyridine
3,4-Dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
1-N-Boc-1,2,3,4-四氢吡啶
3,4-二氢-1(2H)-吡啶羧酸-1,1-二甲基乙基酯
3,4-二氢吡啶-1(2H)-羧酸叔丁酯
N-(叔丁氧羰基)-1,2,3,4-四氢吡啶
N-Boc-3,4-二氢-2H-吡啶
CAS Number
131667-57-7
MDL Number
MFCD00798175
PubChem SID
162237187
PubChem CID
10465102

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10465102 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9526597  LogD (pH = 7.4) 1.9526597 
Log P 1.9526597  Molar Refractivity 51.9236 cm3
Polarizability 20.081154 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
Density
0.988 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.477 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-50 expand Show data source
Safety Statements
45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H400 expand Show data source
GHS Precautionary statements
P273-P301 + P310 expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C10H17NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 715239 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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