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885271-44-3 molecular structure
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6,8-dichloro-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine

ChemBase ID: 812973
Molecular Formular: C10H11Cl2NO
Molecular Mass: 232.10644
Monoisotopic Mass: 231.02176934
SMILES and InChIs

SMILES:
N(C)C1COc2c(cc(cc2C1)Cl)Cl
Canonical SMILES:
CNC1COc2c(C1)cc(cc2Cl)Cl
InChI:
InChI=1S/C10H11Cl2NO/c1-13-8-3-6-2-7(11)4-9(12)10(6)14-5-8/h2,4,8,13H,3,5H2,1H3
InChIKey:
BEJHENNKHSMTPQ-UHFFFAOYSA-N

Cite this record

CBID:812973 http://www.chembase.cn/molecule-812973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,8-dichloro-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine
IUPAC Traditional name
6,8-dichloro-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine
Synonyms
(6,8-DICHLORO-CHROMAN-3-YL)-METHYLAMINE
CAS Number
885271-44-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33781 external link Add to cart
Data Source Data ID Price
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AJA-O33781 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.38463107  LogD (pH = 7.4) 0.8388623 
Log P 2.7589161  Molar Refractivity 57.835 cm3
Polarizability 22.871346 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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