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891192-95-3 molecular structure
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(2S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-2-carboxylic acid

ChemBase ID: 39123
Molecular Formular: C9H15NO4S
Molecular Mass: 233.2847
Monoisotopic Mass: 233.07217897
SMILES and InChIs

SMILES:
S1[C@H](N(CC1)C(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(N1CCS[C@H]1C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C9H15NO4S/c1-9(2,3)14-8(13)10-4-5-15-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1
InChIKey:
HYAXPNDMEODKHI-LURJTMIESA-N

Cite this record

CBID:39123 http://www.chembase.cn/molecule-39123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-2-carboxylic acid
IUPAC Traditional name
(2S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-2-carboxylic acid
Synonyms
Boc-(R)-thiazolidine-2-carboxylic acid
(S)-3-Boc-thiazolidine-2-carboxylic acid
(S)-3-Boc-噻唑烷基-2-羧酸
CAS Number
891192-95-3
MDL Number
MFCD02682342
MFCD02682344
PubChem SID
161002430
PubChem CID
14775612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14775612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6502552  H Acceptors
H Donor LogD (pH = 5.5) -0.5676836 
LogD (pH = 7.4) -2.0456643  Log P 1.2791705 
Molar Refractivity 55.9837 cm3 Polarizability 22.183125 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
90-93°C expand Show data source
Optical Rotation
-47 (c=5 in methanol) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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