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720706-20-7 molecular structure
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(4-aminooxan-4-yl)methanol

ChemBase ID: 63872
Molecular Formular: C6H13NO2
Molecular Mass: 131.17292
Monoisotopic Mass: 131.09462866
SMILES and InChIs

SMILES:
C1(CO)(CCOCC1)N
Canonical SMILES:
OCC1(N)CCOCC1
InChI:
InChI=1S/C6H13NO2/c7-6(5-8)1-3-9-4-2-6/h8H,1-5,7H2
InChIKey:
GICNBHGJGXBSBL-UHFFFAOYSA-N

Cite this record

CBID:63872 http://www.chembase.cn/molecule-63872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-aminooxan-4-yl)methanol
IUPAC Traditional name
(4-aminooxan-4-yl)methanol
Synonyms
(4-aminooxan-4-yl)methanol
(4-aminotetrahydro-2H-pyran-4-yl)methanol
(4-Amino-tetrahydro-2H-pyran-4-yl)methanol
CAS Number
720706-20-7
MDL Number
MFCD04115578
PubChem SID
162029611
PubChem CID
18316484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18316484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.776849  H Acceptors
H Donor LogD (pH = 5.5) -4.4489884 
LogD (pH = 7.4) -3.891505  Log P -1.4306061 
Molar Refractivity 34.5762 cm3 Polarizability 13.90578 Å3
Polar Surface Area 55.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.673 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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