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226922-92-5 molecular structure
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6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

ChemBase ID: 64672
Molecular Formular: C11H15BrClNO
Molecular Mass: 292.5999
Monoisotopic Mass: 291.00255379
SMILES and InChIs

SMILES:
c12c(OC(CC1N)(C)C)ccc(c2)Br.Cl
Canonical SMILES:
Brc1ccc2c(c1)C(N)CC(O2)(C)C.Cl
InChI:
InChI=1S/C11H14BrNO.ClH/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11;/h3-5,9H,6,13H2,1-2H3;1H
InChIKey:
UIVFUYJBHZSULZ-UHFFFAOYSA-N

Cite this record

CBID:64672 http://www.chembase.cn/molecule-64672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
IUPAC Traditional name
6-bromo-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-amine hydrochloride
Synonyms
6-Bromo-3,4-dihydro-2,2-dimethyl-2H-chroman-4-amine hydrochloride
CAS Number
226922-92-5
MDL Number
MFCD09878718
PubChem SID
162030411
PubChem CID
44118285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070000 external link Add to cart Please log in.
Data Source Data ID
PubChem 44118285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.56401217  LogD (pH = 7.4) 0.7071417 
Log P 2.3554492  Molar Refractivity 60.241 cm3
Polarizability 23.744293 Å3 Polar Surface Area 35.25 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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