Home > Compound List > Compound details
1138247-37-6 molecular structure
click picture or here to close

(2R,3R,4R,5S,6S)-6-[2,2-bis(bromomethyl)-3-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 176300
Molecular Formular: C11H18Br2O8
Molecular Mass: 438.06382
Monoisotopic Mass: 435.93684154
SMILES and InChIs

SMILES:
C(CO[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)C(=O)O)(CBr)(CO)CBr
Canonical SMILES:
OCC(CO[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O)(CBr)CBr
InChI:
InChI=1S/C11H18Br2O8/c12-1-11(2-13,3-14)4-20-10-7(17)5(15)6(16)8(21-10)9(18)19/h5-8,10,14-17H,1-4H2,(H,18,19)/t5-,6-,7+,8-,10+/m1/s1
InChIKey:
JQFPAHSMEUXVKF-GBMPTNJUSA-N

Cite this record

CBID:176300 http://www.chembase.cn/molecule-176300.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5S,6S)-6-[2,2-bis(bromomethyl)-3-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2R,3R,4R,5S,6S)-6-[2,2-bis(bromomethyl)-3-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
2,2-Bis(bromomethyl)-1,3-propanediol β-D-Glucopyranosiduronic Acid
Pentaerythritol Dibromide β-D-Glucuronide
CAS Number
1138247-37-6
PubChem SID
164232210
PubChem CID
71751501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P269975 external link Add to cart
PubChem 71751501 external link
Data Source Data ID Price
TRC
P269975 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7689364  H Acceptors
H Donor LogD (pH = 5.5) -3.7767324 
LogD (pH = 7.4) -4.605379  Log P -1.1089734 
Molar Refractivity 76.0774 cm3 Polarizability 31.028656 Å3
Polar Surface Area 136.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P269975 external link
A metabolite of Pentaerythritol dibromide.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Birnbaum, L., et al.: Toxicol. Appl. Pharmacol., 55, 342 (1980)
  • • Court, M., et al.: J. Pharmacol. Exp. Ther., 299, 998 (1980)
  • • Diehl, K., et al.: J. Appl. Toxicol., 21, 15 (1980)
  • • Knudsen, G., et al.: Toxicology, 237, 158 (1980)
  • • Sakamoto, S., et al.: Dru
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle