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64431-96-5 molecular structure
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2-({3-[(1,3-dihydroxypropan-2-yl)(hydroxymethyl)amino]propyl}(hydroxymethyl)amino)propane-1,3-diol

ChemBase ID: 105853
Molecular Formular: C11H26N2O6
Molecular Mass: 282.33394
Monoisotopic Mass: 282.17908656
SMILES and InChIs

SMILES:
OCC(CO)N(CO)CCCN(CO)C(CO)CO
Canonical SMILES:
OCN(C(CO)CO)CCCN(C(CO)CO)CO
InChI:
InChI=1S/C11H26N2O6/c14-4-10(5-15)12(8-18)2-1-3-13(9-19)11(6-16)7-17/h10-11,14-19H,1-9H2
InChIKey:
SQQNFYSQWFSTJT-UHFFFAOYSA-N

Cite this record

CBID:105853 http://www.chembase.cn/molecule-105853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({3-[(1,3-dihydroxypropan-2-yl)(hydroxymethyl)amino]propyl}(hydroxymethyl)amino)propane-1,3-diol
IUPAC Traditional name
2-({3-[(1,3-dihydroxypropan-2-yl)(hydroxymethyl)amino]propyl}(hydroxymethyl)amino)propane-1,3-diol
Synonyms
Bis-Tris Propane
1,3-Bis[tris(hydroxymethyl)methylamino]propane
1,3-bis[tris(Hydroxymethyl)methyl-amino]-propane
bis-TRIS PROPANE
1,3-双[三(羟甲基)甲基胺]丙烷
CAS Number
64431-96-5
EC Number
264-899-3
MDL Number
MFCD00004689
PubChem SID
162093119
PubChem CID
7566740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7566740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.697493  H Acceptors
H Donor LogD (pH = 5.5) -6.440691 
LogD (pH = 7.4) -4.2889733  Log P -3.5321023 
Molar Refractivity 69.5858 cm3 Polarizability 27.889399 Å3
Polar Surface Area 127.86 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
168-170°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
≥99% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02194809 external link
Molecular Biology Reagent
Purity: >99%
pKa1 =6.8, pKa2 = 9.0 at 25°C.
Useful pH range 6.3-9.5.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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