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1210455-01-8 molecular structure
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6-amino-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 307737
Molecular Formular: C9H10N2O2
Molecular Mass: 178.1879
Monoisotopic Mass: 178.07422757
SMILES and InChIs

SMILES:
c12NC(=O)COc1c(cc(c2)N)C
Canonical SMILES:
O=C1COc2c(N1)cc(cc2C)N
InChI:
InChI=1S/C9H10N2O2/c1-5-2-6(10)3-7-9(5)13-4-8(12)11-7/h2-3H,4,10H2,1H3,(H,11,12)
InChIKey:
DHVWELQEBVAAJQ-UHFFFAOYSA-N

Cite this record

CBID:307737 http://www.chembase.cn/molecule-307737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
6-amino-8-methyl-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
6-amino-8-methyl-2H-1,4-benzoxazin-3(4H)-one
CAS Number
1210455-01-8
MDL Number
MFCD12827462

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.35882762  LogD (pH = 7.4) 0.4379724 
Log P 0.43910939  Molar Refractivity 50.5667 cm3
Polarizability 18.081982 Å3 Polar Surface Area 64.35 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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