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124668-46-8 molecular structure
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3-methylazetidin-3-ol hydrochloride

ChemBase ID: 63323
Molecular Formular: C4H10ClNO
Molecular Mass: 123.5813
Monoisotopic Mass: 123.04509163
SMILES and InChIs

SMILES:
Cl.C1NCC1(O)C
Canonical SMILES:
CC1(O)CNC1.Cl
InChI:
InChI=1S/C4H9NO.ClH/c1-4(6)2-5-3-4;/h5-6H,2-3H2,1H3;1H
InChIKey:
WEAZZOCWAJWPRL-UHFFFAOYSA-N

Cite this record

CBID:63323 http://www.chembase.cn/molecule-63323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylazetidin-3-ol hydrochloride
IUPAC Traditional name
3-methylazetidin-3-ol hydrochloride
Synonyms
3-Hydroxy-3-methylazetidine hydrochloride
3-methylazetidin-3-ol hydrochloride
CAS Number
124668-46-8
MDL Number
MFCD11100994
PubChem SID
162029062
PubChem CID
11542781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11542781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.560175  H Acceptors
H Donor LogD (pH = 5.5) -3.7319717 
LogD (pH = 7.4) -2.2311344  Log P -0.7141617 
Molar Refractivity 23.3251 cm3 Polarizability 9.517664 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.182 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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