Home > Compound List > Compound details
29836-10-0 molecular structure
click picture or here to close

4-methylbenzene-1-sulfonic acid; {6-amino-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}methanol

ChemBase ID: 104210
Molecular Formular: C15H23NO7S
Molecular Mass: 361.41062
Monoisotopic Mass: 361.11952308
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CC1(C)OC2C(N)OC(CO)C2O1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)O.OCC1OC(C2C1OC(O2)(C)C)N
InChI:
InChI=1S/C8H15NO4.C7H8O3S/c1-8(2)12-5-4(3-10)11-7(9)6(5)13-8;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10H,3,9H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKey:
PMPFITJXVRJPKJ-UHFFFAOYSA-N

Cite this record

CBID:104210 http://www.chembase.cn/molecule-104210.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonic acid; {6-amino-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}methanol
IUPAC Traditional name
{6-amino-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl}methanol para-toluene sulfonate
Synonyms
2,3-O-ISOPROPYLIDENE-β-D-RIBOFURANOSYLAMINE
CAS Number
29836-10-0
PubChem SID
162091922
PubChem CID
298542

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02155125 external link Add to cart Please log in.
Data Source Data ID
PubChem 298542 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.584424  H Acceptors
H Donor LogD (pH = 5.5) -3.000907 
LogD (pH = 7.4) -1.3093069  Log P -0.70666146 
Molar Refractivity 43.8254 cm3 Polarizability 18.325281 Å3
Polar Surface Area 73.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155125 external link
p-Toluenesulfonate Salt Crystalline

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