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924871-30-7 molecular structure
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4-(2-chlorophenyl)-3-methyl-1,2-oxazol-5-amine

ChemBase ID: 117956
Molecular Formular: C10H9ClN2O
Molecular Mass: 208.64426
Monoisotopic Mass: 208.0403406
SMILES and InChIs

SMILES:
c1(c(onc1C)N)c1c(Cl)cccc1
Canonical SMILES:
Clc1ccccc1c1c(N)onc1C
InChI:
InChI=1S/C10H9ClN2O/c1-6-9(10(12)14-13-6)7-4-2-3-5-8(7)11/h2-5H,12H2,1H3
InChIKey:
SWCPSBUORKBJGH-UHFFFAOYSA-N

Cite this record

CBID:117956 http://www.chembase.cn/molecule-117956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-chlorophenyl)-3-methyl-1,2-oxazol-5-amine
IUPAC Traditional name
4-(2-chlorophenyl)-3-methyl-1,2-oxazol-5-amine
Synonyms
4-(2-Chlorophenyl)-3-methylisoxazol-5-amine
CAS Number
924871-30-7
MDL Number
MFCD08446441
PubChem SID
162089728
PubChem CID
16637323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16637323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.733438  H Acceptors
H Donor LogD (pH = 5.5) 1.9803113 
LogD (pH = 7.4) 1.9807904  Log P 1.9807965 
Molar Refractivity 55.9862 cm3 Polarizability 22.031593 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.695 expand Show data source
Hydrophobicity(logP)
2.105 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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