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105807-83-8 molecular structure
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7-amino-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 67270
Molecular Formular: C10H12N2O2
Molecular Mass: 192.21448
Monoisotopic Mass: 192.08987763
SMILES and InChIs

SMILES:
O1c2c(NC(=O)C1(C)C)ccc(c2)N
Canonical SMILES:
Nc1ccc2c(c1)OC(C(=O)N2)(C)C
InChI:
InChI=1S/C10H12N2O2/c1-10(2)9(13)12-7-4-3-6(11)5-8(7)14-10/h3-5H,11H2,1-2H3,(H,12,13)
InChIKey:
UXMAGPQBCODAEJ-UHFFFAOYSA-N

Cite this record

CBID:67270 http://www.chembase.cn/molecule-67270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-amino-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
7-amino-2,2-dimethyl-4H-1,4-benzoxazin-3-one
Synonyms
7-Amino-2,2-dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one
7-Amino-2,2-dimethyl-2H-benzo-[b][1,4]oxazin-3(4H)-one
CAS Number
105807-83-8
MDL Number
MFCD11048439
PubChem SID
162033006
PubChem CID
13665546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13665546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.1445465  H Acceptors
H Donor LogD (pH = 5.5) 0.922235 
LogD (pH = 7.4) 0.92714757  Log P 0.92721814 
Molar Refractivity 54.7327 cm3 Polarizability 19.989939 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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