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401647-18-5 molecular structure
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1,2-oxazol-5-ylmethanamine hydrochloride

ChemBase ID: 246135
Molecular Formular: C4H7ClN2O
Molecular Mass: 134.56418
Monoisotopic Mass: 134.02469053
SMILES and InChIs

SMILES:
n1oc(cc1)CN.Cl
Canonical SMILES:
NCc1ccno1.Cl
InChI:
InChI=1S/C4H6N2O.ClH/c5-3-4-1-2-6-7-4;/h1-2H,3,5H2;1H
InChIKey:
PRNKBQWBHXELQZ-UHFFFAOYSA-N

Cite this record

CBID:246135 http://www.chembase.cn/molecule-246135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-oxazol-5-ylmethanamine hydrochloride
(1,2-oxazol-5-yl)methanamine hydrochloride
IUPAC Traditional name
1,2-oxazol-5-ylmethanamine hydrochloride
Synonyms
1,2-oxazol-5-ylmethanamine hydrochloride
isoxazol-5-ylmethanamine hydrochloride
C-ISOXAZOL-5-YL-METHYLAMINE HYDROCHLORIDE
CAS Number
401647-18-5
440099-32-1
MDL Number
MFCD06738817
PubChem SID
164302045
PubChem CID
18442593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18442593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8040605  LogD (pH = 7.4) -1.1270664 
Log P -0.6164392  Molar Refractivity 25.8509 cm3
Polarizability 9.698669 Å3 Polar Surface Area 52.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.927 expand Show data source
Purity
95% expand Show data source
96% 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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