Home > Compound List > Compound details
84358-13-4 molecular structure
click picture or here to close

1-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid

ChemBase ID: 39486
Molecular Formular: C11H19NO4
Molecular Mass: 229.27286
Monoisotopic Mass: 229.13140809
SMILES and InChIs

SMILES:
C1CN(CCC1C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(CC1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKey:
JWOHBPPVVDQMKB-UHFFFAOYSA-N

Cite this record

CBID:39486 http://www.chembase.cn/molecule-39486.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid
Synonyms
Boc-piperidine-4-carboxylic acid
N-Boc-Isonipecotic acid
1-BOC-4-piperidine carboxylic acid
Boc-DL-Inp-OH
1-(tert-Butoxycarbonyl)isonipecotic acid
1-Boc-isonipecotic acid
1-Boc-piperidine-4-carboxylic acid
Boc-isonipecotic acid
Boc-Inp-OH
1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid
Isonipecotic acid, N-BOC protected
1-(tert-Butoxycarbonyl)-piperidine-4-carboxylic acid
1-(tert-Butoxycarbonyl)-4-carboxypiperidine
Piperidine-4-carboxylic acid, N-BOC protected 98%
N-Boc-异六氢烟碱酸
1-Boc-4-哌啶甲酸
N-Boc-异六氢烟碱酸
CAS Number
84358-13-4
174316-71-3
MDL Number
MFCD00094022
MFCD00076999
Beilstein Number
5533442
PubChem SID
161002793
PubChem CID
392871

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.477884  H Acceptors
H Donor LogD (pH = 5.5) 0.10322929 
LogD (pH = 7.4) -1.6633533  Log P 1.1634252 
Molar Refractivity 58.0704 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
148°C expand Show data source
148-153 °C expand Show data source
149 - 151°C expand Show data source
149-151°C expand Show data source
Partition Coefficient
1.218 expand Show data source
Hydrophobicity(logP)
1.351 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95% expand Show data source
95+% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C11H19NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15518 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle