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13156-04-2 molecular structure
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1-tert-butylazetidin-3-ol

ChemBase ID: 59196
Molecular Formular: C7H15NO
Molecular Mass: 129.2001
Monoisotopic Mass: 129.11536411
SMILES and InChIs

SMILES:
N1(CC(C1)O)C(C)(C)C
Canonical SMILES:
OC1CN(C1)C(C)(C)C
InChI:
InChI=1S/C7H15NO/c1-7(2,3)8-4-6(9)5-8/h6,9H,4-5H2,1-3H3
InChIKey:
SSQMTFZAUDZFTK-UHFFFAOYSA-N

Cite this record

CBID:59196 http://www.chembase.cn/molecule-59196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butylazetidin-3-ol
IUPAC Traditional name
1-tert-butylazetidin-3-ol
Synonyms
1-tert-butylazetidin-3-ol hydrochloride
1-tert-butyl-3-azetidinol
1-tert-Butylazetidin-3-ol
CAS Number
13156-04-2
MDL Number
MFCD16661037
MFCD02323245
PubChem SID
162063959
PubChem CID
287986

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.791834  H Acceptors
H Donor LogD (pH = 5.5) -2.1113725 
LogD (pH = 7.4) -0.33972013  Log P 0.44226924 
Molar Refractivity 37.7872 cm3 Polarizability 15.038956 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)
Partition Coefficient
0.452 expand Show data source
Hydrophobicity(logP)
1.179 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
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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