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25655-42-9 molecular structure
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(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 3-chloroprop-1-en-1-ol

ChemBase ID: 138755
Molecular Formular: C9H17ClO7
Molecular Mass: 272.68008
Monoisotopic Mass: 272.06628056
SMILES and InChIs

SMILES:
C(/C=C/O)Cl.C(C1[C@H](C(C(C(O1)O)O)O)O)O
Canonical SMILES:
OCC1OC(O)C(C([C@@H]1O)O)O.ClC/C=C/O
InChI:
InChI=1S/C6H12O6.C3H5ClO/c7-1-2-3(8)4(9)5(10)6(11)12-2;4-2-1-3-5/h2-11H,1H2;1,3,5H,2H2/t2?,3-,4?,5?,6?;/m1./s1
InChIKey:
LXLFLTLTIRTMCL-HQRBSJHESA-N

Cite this record

CBID:138755 http://www.chembase.cn/molecule-138755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 3-chloroprop-1-en-1-ol
IUPAC Traditional name
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 3-chloroprop-1-en-1-ol
Synonyms
β-Cyclodextrin/epichlorohydrin copolymer
β-环糊精/环氧氯丙烷共聚物
CAS Number
25655-42-9
PubChem SID
162233006
PubChem CID
71310176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
332569 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.298101  H Acceptors
H Donor LogD (pH = 5.5) -2.93254 
LogD (pH = 7.4) -2.932594  Log P -2.9325392 
Molar Refractivity 35.9234 cm3 Polarizability 15.155883 Å3
Polar Surface Area 110.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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