Home > Compound List > Compound details
198402-61-8 molecular structure
click picture or here to close

(2R,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 153735
Molecular Formular: C14H16ClNO6
Molecular Mass: 329.73294
Monoisotopic Mass: 329.06661492
SMILES and InChIs

SMILES:
c1cc2c(cc1Cl)[nH]cc2O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
Canonical SMILES:
OC[C@H]1O[C@H](Oc2c[nH]c3c2ccc(c3)Cl)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11+,12+,13-,14+/m1/s1
InChIKey:
OQWBAXBVBGNSPW-HTOAHKCRSA-N

Cite this record

CBID:153735 http://www.chembase.cn/molecule-153735.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
Salmon α-Gal
6-Chloro-3-indolyl α-D-galactopyranoside
CAS Number
198402-61-8
MDL Number
MFCD02683908
PubChem SID
24890285
162247874
PubChem CID
10286594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
96317 external link Add to cart Please log in.
Data Source Data ID
PubChem 10286594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.199723  H Acceptors
H Donor LogD (pH = 5.5) 0.104418986 
LogD (pH = 7.4) 0.10441219  Log P 0.10441907 
Molar Refractivity 76.0746 cm3 Polarizability 31.674755 Å3
Polar Surface Area 115.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C14H16ClNO6 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