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259537-92-3 molecular structure
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tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate

ChemBase ID: 63378
Molecular Formular: C10H20N2O2
Molecular Mass: 200.278
Monoisotopic Mass: 200.15247789
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)CCC[C@H]1CN
Canonical SMILES:
NC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7,11H2,1-3H3/t8-/m0/s1
InChIKey:
SOGXYCNKQQJEED-QMMMGPOBSA-N

Cite this record

CBID:63378 http://www.chembase.cn/molecule-63378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
Synonyms
(S)-1-Boc-2-(Aminomethyl)pyrrolidine
tert-Butyl (S)-2-aminomethylpyrrolidine-1-carboxylate
tert-Butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
(2S)-2-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine
(2S)-2-(Aminomethyl)pyrrolidine, N1-BOC protected
(R)-2-(Aminomethyl)pyrrolidine, N1-BOC protected
(S)-2-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine
tert-Butyl (S)-2-(aminomethyl)-1-pyrrolidinecarboxylate
(S)-2-(Aminomethyl)-1-Boc-pyrrolidine
(S)-2-Aminomethyl-1-Boc-pyrrolidine
(R)-2-氨甲基-1-叔丁氧羰基吡咯烷
(S)-2-氨甲基吡咯烷-1-甲酸叔丁酯
(S)-(氨甲基)-1-BOC-吡咯烷
(S)-2-氨甲基-1-Boc-吡咯烷
CAS Number
259537-92-3
119020-01-8
MDL Number
MFCD03419257
MFCD03419256
Beilstein Number
8905233
PubChem SID
162029117
PubChem CID
1512533

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1848848  LogD (pH = 7.4) -0.99901706 
Log P 0.75889534  Molar Refractivity 54.8495 cm3
Polarizability 21.854008 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)
Boiling Point
98-110°C/1mm expand Show data source
98-112°C/1mm expand Show data source
Storage Warning
Corrosive/Harmful expand Show data source
Corrosive/Harmful/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
UN Number
3259 expand Show data source
UN2735 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
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-34-51/53 expand Show data source
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
26-36/37/39-45-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3259 8/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
>95% expand Show data source
≥96.5% (GC) expand Show data source
96.5-103.5% (NT) expand Show data source
97% expand Show data source
Optical Purity
enantiomeric excess: ≥97.5% (GC) expand Show data source
Empirical Formula (Hill Notation)
C10H20N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 672084 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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