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886762-91-0 molecular structure
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8-bromo-3,4-dihydro-2H-1-benzopyran-4-amine

ChemBase ID: 808719
Molecular Formular: C9H10BrNO
Molecular Mass: 228.0858
Monoisotopic Mass: 226.99457595
SMILES and InChIs

SMILES:
NC1CCOc2c(cccc12)Br
Canonical SMILES:
NC1CCOc2c1cccc2Br
InChI:
InChI=1S/C9H10BrNO/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3,8H,4-5,11H2
InChIKey:
HFFUBLNCTFQBSK-UHFFFAOYSA-N

Cite this record

CBID:808719 http://www.chembase.cn/molecule-808719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-3,4-dihydro-2H-1-benzopyran-4-amine
IUPAC Traditional name
8-bromo-3,4-dihydro-2H-1-benzopyran-4-amine
Synonyms
8-BROMO-CHROMAN-4-YLAMINE
CAS Number
886762-91-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26911 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26911 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) -1.2668161  LogD (pH = 7.4) -0.013548651 
Log P 1.6582974  Molar Refractivity 51.184 cm3
Polarizability 20.109295 Å3 Polar Surface Area 35.25 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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