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142253-55-2 molecular structure
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1-[(tert-butoxy)carbonyl]azetidine-3-carboxylic acid

ChemBase ID: 21453
Molecular Formular: C9H15NO4
Molecular Mass: 201.2197
Monoisotopic Mass: 201.10010797
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)CC(C1)C(=O)O
Canonical SMILES:
O=C(N1CC(C1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKey:
NCADHSLPNSTDMJ-UHFFFAOYSA-N

Cite this record

CBID:21453 http://www.chembase.cn/molecule-21453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]azetidine-3-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)azetidine-3-carboxylic acid
Synonyms
1-(tert-Butoxycarbonyl)azetidine-3-carboxylic acid
Azetidine-3-carboxylic acid, N-BOC protected 97%
N-Boc-Azetidine-3-carboxylic acid
1-[(tert-butoxy)carbonyl]azetidine-3-carboxylic acid
Azetidine-1,3-dicarboxylic acid 1-tert-butyl ester
Azetidine-1,3-dicarboxylic acid mono-tert-butyl ester
1-Boc-azetidine-3-carboxylic acid
1-(tert-butoxycarbonyl)azetidine-3-carboxylic acid
1-Boc-吖丁啶-3-羧酸
1-Boc-氮杂环丁烷-3-羧酸
CAS Number
142253-55-2
MDL Number
MFCD01860897
Beilstein Number
8832105
PubChem SID
160984760
24846495
PubChem CID
2755981

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.290576  H Acceptors
H Donor LogD (pH = 5.5) -0.64726627 
LogD (pH = 7.4) -2.3837318  Log P 0.58610284 
Molar Refractivity 48.5604 cm3 Polarizability 19.111729 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
100.1-101.9°C expand Show data source
98-105°C expand Show data source
Partition Coefficient
0.334 expand Show data source
Hydrophobicity(logP)
1.622 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
≥98.0% (TLC) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H15NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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