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54953-78-5 molecular structure
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4-azidobutan-1-ol

ChemBase ID: 160982
Molecular Formular: C4H9N3O
Molecular Mass: 115.13376
Monoisotopic Mass: 115.07456192
SMILES and InChIs

SMILES:
OCCCCN=[N+]=[N-]
Canonical SMILES:
OCCCCN=[N+]=[N-]
InChI:
InChI=1S/C4H9N3O/c5-7-6-3-1-2-4-8/h8H,1-4H2
InChIKey:
USAVSXJFTZUOGV-UHFFFAOYSA-N

Cite this record

CBID:160982 http://www.chembase.cn/molecule-160982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-azidobutan-1-ol
IUPAC Traditional name
4-azidobutan-1-ol
Synonyms
4-Azido-1-butanol
4-Azidobutanol
4-azidobutan-1-ol
CAS Number
54953-78-5
MDL Number
MFCD09753670
PubChem SID
162255117
PubChem CID
12202790

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12202790 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.97335  H Acceptors
H Donor LogD (pH = 5.5) 0.07494211 
LogD (pH = 7.4) 0.07494211  Log P 0.18898776 
Molar Refractivity 30.3561 cm3 Polarizability 11.037832 Å3
Polar Surface Area 49.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Light Yellow Oil expand Show data source
Hydrophobicity(logP)
1.096 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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