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730980-49-1 molecular structure
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(4R)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

ChemBase ID: 285129
Molecular Formular: C9H11ClFNO
Molecular Mass: 203.6411432
Monoisotopic Mass: 203.05131988
SMILES and InChIs

SMILES:
c12c(OCC[C@H]1N)c(F)ccc2.Cl
Canonical SMILES:
N[C@@H]1CCOc2c1cccc2F.Cl
InChI:
InChI=1S/C9H10FNO.ClH/c10-7-3-1-2-6-8(11)4-5-12-9(6)7;/h1-3,8H,4-5,11H2;1H/t8-;/m1./s1
InChIKey:
CDKWCMPLLLFKBM-DDWIOCJRSA-N

Cite this record

CBID:285129 http://www.chembase.cn/molecule-285129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
IUPAC Traditional name
(4R)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
Synonyms
(R)-8-Fluorochroman-4-amine hydrochloride
(4R)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
CAS Number
730980-49-1
MDL Number
MFCD12912363
PubChem SID
180670660
PubChem CID
52911303

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52911303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8795485  LogD (pH = 7.4) -0.5856825 
Log P 1.0322468  Molar Refractivity 43.7776 cm3
Polarizability 16.989649 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.241 expand Show data source
Purity
95% expand Show data source
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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