Home > Compound List > Compound details
133047-45-7 molecular structure
click picture or here to close

[2-(propan-2-yl)-1,3-thiazol-4-yl]methanol

ChemBase ID: 64350
Molecular Formular: C7H11NOS
Molecular Mass: 157.23334
Monoisotopic Mass: 157.05613498
SMILES and InChIs

SMILES:
n1c(scc1CO)C(C)C
Canonical SMILES:
OCc1csc(n1)C(C)C
InChI:
InChI=1S/C7H11NOS/c1-5(2)7-8-6(3-9)4-10-7/h4-5,9H,3H2,1-2H3
InChIKey:
DRSAHDPLRNPPMJ-UHFFFAOYSA-N

Cite this record

CBID:64350 http://www.chembase.cn/molecule-64350.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(propan-2-yl)-1,3-thiazol-4-yl]methanol
IUPAC Traditional name
(2-isopropyl-1,3-thiazol-4-yl)methanol
Synonyms
(2-Isopropylthiazol-4-yl)methanol
4-(Hydroxymethyl)-2-isopropylthiazole
CAS Number
133047-45-7
MDL Number
MFCD09870064
PubChem SID
162030089
PubChem CID
10534937

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10534937 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.93633  H Acceptors
H Donor LogD (pH = 5.5) 1.3124105 
LogD (pH = 7.4) 1.3127432  Log P 1.3127476 
Molar Refractivity 41.2022 cm3 Polarizability 16.02516 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% 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