Home > Compound List > Compound details
4271-28-7 molecular structure
click picture or here to close

N-(1,3,4,5,6-pentahydroxyhexan-2-yl)acetamide

ChemBase ID: 131166
Molecular Formular: C8H17NO6
Molecular Mass: 223.22368
Monoisotopic Mass: 223.10558727
SMILES and InChIs

SMILES:
CC(=O)NC(CO)C(C(C(CO)O)O)O
Canonical SMILES:
OCC(C(C(C(CO)O)O)O)NC(=O)C
InChI:
InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)
InChIKey:
DWAICOVNOFPYLS-UHFFFAOYSA-N

Cite this record

CBID:131166 http://www.chembase.cn/molecule-131166.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1,3,4,5,6-pentahydroxyhexan-2-yl)acetamide
IUPAC Traditional name
N-(1,3,4,5,6-pentahydroxyhexan-2-yl)acetamide
Synonyms
2-Acetamido-2-deoxy-D-glucitol
N-Acetyl-D-glucosaminitol
CAS Number
4271-28-7
MDL Number
MFCD00083233
PubChem SID
162225444
PubChem CID
257003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A5055 external link Add to cart Please log in.
Data Source Data ID
PubChem 257003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.665567  H Acceptors
H Donor LogD (pH = 5.5) -4.0180545 
LogD (pH = 7.4) -4.0180564  Log P -4.018054 
Molar Refractivity 49.5049 cm3 Polarizability 20.02467 Å3
Polar Surface Area 130.25 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle