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1213103-28-6 molecular structure
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(4R)-5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine

ChemBase ID: 808706
Molecular Formular: C9H9F2NO
Molecular Mass: 185.1706664
Monoisotopic Mass: 185.06522035
SMILES and InChIs

SMILES:
C1COc2cc(cc(c2[C@@H]1N)F)F
Canonical SMILES:
Fc1cc2OCC[C@H](c2c(c1)F)N
InChI:
InChI=1S/C9H9F2NO/c10-5-3-6(11)9-7(12)1-2-13-8(9)4-5/h3-4,7H,1-2,12H2/t7-/m1/s1
InChIKey:
ZJGYMNXLPZADME-SSDOTTSWSA-N

Cite this record

CBID:808706 http://www.chembase.cn/molecule-808706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
IUPAC Traditional name
(4R)-5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
Synonyms
(R)-5,7-DIFLUOROCHROMAN-4-AMINE
CAS Number
1213103-28-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26897 external link Add to cart
Data Source Data ID Price
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AJA-O26897 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) -1.6177814  LogD (pH = 7.4) -0.1043452 
Log P 1.1749487  Molar Refractivity 43.994 cm3
Polarizability 16.748497 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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