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33078-43-2 molecular structure
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2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid hydrate hydrochloride

ChemBase ID: 137408
Molecular Formular: C8H18ClNO3S
Molecular Mass: 243.75142
Monoisotopic Mass: 243.06959212
SMILES and InChIs

SMILES:
CC1(C(NC(S1)(C)C)C(=O)O)C.O.Cl
Canonical SMILES:
OC(=O)C1NC(SC1(C)C)(C)C.O.Cl
InChI:
InChI=1S/C8H15NO2S.ClH.H2O/c1-7(2)5(6(10)11)9-8(3,4)12-7;;/h5,9H,1-4H3,(H,10,11);1H;1H2
InChIKey:
OLXKFNGRVOPQGU-UHFFFAOYSA-N

Cite this record

CBID:137408 http://www.chembase.cn/molecule-137408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid hydrate hydrochloride
IUPAC Traditional name
2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid hydrate hydrochloride
Synonyms
2,2,5,5-Tetramethyl-4-thiazolidinecarboxylic acid hydrochloride
N,S-Isopropylidene-DL-penicillamine 2,2,5,5-Tetramethylthiazolidine-4-carboxylic acid
DL-Penicillamine acetone adduct hydrochloride monohydrate
CAS Number
33078-43-2
EC Number
251-369-1
MDL Number
MFCD00150082
PubChem SID
162231671
PubChem CID
2817818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P1004 external link Add to cart Please log in.
Data Source Data ID
PubChem 2817818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.21521  H Acceptors
H Donor LogD (pH = 5.5) -1.3966563 
LogD (pH = 7.4) -1.492599  Log P -1.3984392 
Molar Refractivity 49.5028 cm3 Polarizability 19.860653 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-40-42/43 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H317-H334-H351 expand Show data source
GHS Precautionary statements
P261-P280-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C8H15NO2S · HCl · H2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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