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1008975-54-9 molecular structure
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1-methanesulfonylpiperidine-2-carboxylic acid

ChemBase ID: 51266
Molecular Formular: C7H13NO4S
Molecular Mass: 207.24742
Monoisotopic Mass: 207.0565289
SMILES and InChIs

SMILES:
S(=O)(=O)(N1C(C(=O)O)CCCC1)C
Canonical SMILES:
OC(=O)C1CCCCN1S(=O)(=O)C
InChI:
InChI=1S/C7H13NO4S/c1-13(11,12)8-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKey:
FHJBZSSPDCFJEG-UHFFFAOYSA-N

Cite this record

CBID:51266 http://www.chembase.cn/molecule-51266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methanesulfonylpiperidine-2-carboxylic acid
IUPAC Traditional name
1-methanesulfonylpiperidine-2-carboxylic acid
Synonyms
1-Methanesulfonyl-piperidine-2-carboxylic acid
1-(Methylsulfonyl)piperidine-2-carboxylic acid
CAS Number
1008975-54-9
MDL Number
MFCD07357409
PubChem SID
162056029
PubChem CID
16227088

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3807218  H Acceptors
H Donor LogD (pH = 5.5) -2.6535888 
LogD (pH = 7.4) -3.9552999  Log P -0.5475917 
Molar Refractivity 45.8322 cm3 Polarizability 18.890009 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74 - 76°C expand Show data source
Partition Coefficient
-0.402 expand Show data source
Hydrophobicity(logP)
0.57 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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