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1119450-64-4 molecular structure
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2-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)ethan-1-amine

ChemBase ID: 306417
Molecular Formular: C10H11ClN2O
Molecular Mass: 210.66014
Monoisotopic Mass: 210.05599066
SMILES and InChIs

SMILES:
n1c(oc2c1cc(c(c2)Cl)C)CCN
Canonical SMILES:
NCCc1oc2c(n1)cc(c(c2)Cl)C
InChI:
InChI=1S/C10H11ClN2O/c1-6-4-8-9(5-7(6)11)14-10(13-8)2-3-12/h4-5H,2-3,12H2,1H3
InChIKey:
ODKBFFJUADVYLU-UHFFFAOYSA-N

Cite this record

CBID:306417 http://www.chembase.cn/molecule-306417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)ethan-1-amine
IUPAC Traditional name
2-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)ethanamine
Synonyms
2-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)ethanamine
CAS Number
1119450-64-4
MDL Number
MFCD12030742

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0882002  LogD (pH = 7.4) 0.01808157 
Log P 1.8732791  Molar Refractivity 55.0689 cm3
Polarizability 22.582891 Å3 Polar Surface Area 52.05 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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