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54431-32-2 molecular structure
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1-(propan-2-yl)azetidin-3-ol hydrochloride

ChemBase ID: 63450
Molecular Formular: C6H14ClNO
Molecular Mass: 151.63446
Monoisotopic Mass: 151.07639175
SMILES and InChIs

SMILES:
Cl.N1(C(C)C)CC(O)C1
Canonical SMILES:
CC(N1CC(C1)O)C.Cl
InChI:
InChI=1S/C6H13NO.ClH/c1-5(2)7-3-6(8)4-7;/h5-6,8H,3-4H2,1-2H3;1H
InChIKey:
MGGRXBSSEHLLTQ-UHFFFAOYSA-N

Cite this record

CBID:63450 http://www.chembase.cn/molecule-63450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)azetidin-3-ol hydrochloride
IUPAC Traditional name
1-isopropylazetidin-3-ol hydrochloride
Synonyms
3-Hydroxy-1-isopropylazetidine hydrochloride
CAS Number
54431-32-2
MDL Number
MFCD00154136
PubChem SID
162029189
PubChem CID
12484290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 12484290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.7927685  H Acceptors
H Donor LogD (pH = 5.5) -2.128841 
LogD (pH = 7.4) -0.39491594  Log P 0.16169256 
Molar Refractivity 33.149 cm3 Polarizability 13.196873 Å3
Polar Surface Area 23.47 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
>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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