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26250-84-0 molecular structure
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(2S)-1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid

ChemBase ID: 39476
Molecular Formular: C11H19NO4
Molecular Mass: 229.27286
Monoisotopic Mass: 229.13140809
SMILES and InChIs

SMILES:
C1CN([C@@H](CC1)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKey:
JQAOHGMPAAWWQO-QMMMGPOBSA-N

Cite this record

CBID:39476 http://www.chembase.cn/molecule-39476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid
IUPAC Traditional name
(2S)-1-(tert-butoxycarbonyl)piperidine-2-carboxylic acid
Synonyms
(S)-(-)-1-(tert-Butoxycarbonyl)-2-piperidinecarboxylic acid
(S)-1-Boc-piperidine-2-carboxylic acid
N-Boc-L-pipecolinic acid
Boc-Pip-OH
Boc-(S)-(-)-piperidine-2-carboxylic acid
D-Pipecolinic acid, N-BOC protected
(2R)-1-(tert-Butoxycarbonyl)piperidine-2-carboxylic acid
(2R)-Piperidine-2-carboxylic acid, N-BOC protected
Boc-Pip-OH
N-Boc-L-pipecolinic acid
(2S)-1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid
(S)-1-Boc-Piperidine-2-carboxylic acid
(S)-1-Boc-哌啶-2-羧酸
(S)-(-)-1-(叔丁氧羰基)-2-哌啶羧酸
N-Boc-L-哌啶-2-羧酸
N-Boc-L-哌啶-2-甲酸
CAS Number
26250-84-0
28697-17-8
MDL Number
MFCD00237380
MFCD00151904
Beilstein Number
480024
3652038
PubChem SID
24849545
24873883
161002783
PubChem CID
688617

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.048332  H Acceptors
H Donor LogD (pH = 5.5) 0.16748306 
LogD (pH = 7.4) -1.5000744  Log P 1.6306204 
Molar Refractivity 57.6604 cm3 Polarizability 22.755922 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121-125°C expand Show data source
122-126 °C expand Show data source
122-126 °C(lit.) expand Show data source
124°C expand Show data source
Optical Rotation
[α]20/D -46±2°, c = 1% in methanol expand Show data source
[α]23/D -63.2°, c = 1 in acetic acid expand Show data source
-46 (c=1 in methanol) expand Show data source
Hydrophobicity(logP)
2.468 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Optical Purity
ee: 98% (GLC) expand Show data source
Empirical Formula (Hill Notation)
C11H19NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 516368 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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