Home > Compound List > Compound details
5021-33-0 molecular structure
click picture or here to close

(1-methylpyrrolidin-3-yl)methanol

ChemBase ID: 58110
Molecular Formular: C6H13NO
Molecular Mass: 115.17352
Monoisotopic Mass: 115.09971404
SMILES and InChIs

SMILES:
C1C(CCN1C)CO
Canonical SMILES:
OCC1CCN(C1)C
InChI:
InChI=1S/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3
InChIKey:
NPWMWLAPRVMNBN-UHFFFAOYSA-N

Cite this record

CBID:58110 http://www.chembase.cn/molecule-58110.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methylpyrrolidin-3-yl)methanol
IUPAC Traditional name
(1-methylpyrrolidin-3-yl)methanol
Synonyms
(1-Methylpyrrolidin-3-yl)methanol
CAS Number
5021-33-0
MDL Number
MFCD08059753
PubChem SID
162062873
PubChem CID
295970

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.429288  H Acceptors
H Donor LogD (pH = 5.5) -3.8245265 
LogD (pH = 7.4) -2.5557556  Log P -0.43418214 
Molar Refractivity 33.8306 cm3 Polarizability 13.196873 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.646 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% 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