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180205-28-1 molecular structure
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1-(aminomethyl)cyclobutan-1-ol

ChemBase ID: 271187
Molecular Formular: C5H11NO
Molecular Mass: 101.14694
Monoisotopic Mass: 101.08406398
SMILES and InChIs

SMILES:
C1(O)(CN)CCC1
Canonical SMILES:
NCC1(O)CCC1
InChI:
InChI=1S/C5H11NO/c6-4-5(7)2-1-3-5/h7H,1-4,6H2
InChIKey:
QMRGVILFWQUZKR-UHFFFAOYSA-N

Cite this record

CBID:271187 http://www.chembase.cn/molecule-271187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(aminomethyl)cyclobutan-1-ol
IUPAC Traditional name
1-(aminomethyl)cyclobutan-1-ol
Synonyms
1-(aminomethyl)cyclobutan-1-ol
1-(Aminomethyl)cyclobutanol
CAS Number
180205-28-1
MDL Number
MFCD11040537
PubChem SID
164327097
PubChem CID
28260009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28260009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.598421  H Acceptors
H Donor LogD (pH = 5.5) -3.482157 
LogD (pH = 7.4) -2.6598089  Log P -0.48165897 
Molar Refractivity 27.9129 cm3 Polarizability 11.356206 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
64 - 66°C expand Show data source
Hydrophobicity(logP)
-0.392 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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