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102601-34-3 molecular structure
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sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate

ChemBase ID: 103609
Molecular Formular: C9H18NNaO4S
Molecular Mass: 259.29829
Monoisotopic Mass: 259.08542334
SMILES and InChIs

SMILES:
[Na+].OC(CNC1CCCCC1)CS(=O)(=O)[O-]
Canonical SMILES:
OC(CS(=O)(=O)[O-])CNC1CCCCC1.[Na+]
InChI:
InChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);/q;+1/p-1
InChIKey:
GGPORGHJKBOGDV-UHFFFAOYSA-M

Cite this record

CBID:103609 http://www.chembase.cn/molecule-103609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
IUPAC Traditional name
sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
potassium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
Synonyms
CAPSO sodium salt
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid
CAPSO
3-Cyclohexylamino-2-hydroxy-1-propanesulfonic acid sodium salt
Sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
3-(环己胺)-2-羟基-1-丙磺酸
CAPSO 钠盐
CAPSO钠盐
CAS Number
102601-34-3
MDL Number
MFCD00070063
PubChem SID
24892469
162103014
PubChem CID
25000353

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.6693309  H Acceptors
H Donor LogD (pH = 5.5) -1.2220885 
LogD (pH = 7.4) -1.2233156  Log P -1.2220783 
Molar Refractivity 55.2347 cm3 Polarizability 23.310616 Å3
Polar Surface Area 89.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
pKa
9.6 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
pH Range
8.9 - 10.3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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