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1018978-85-2 molecular structure
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(4S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine

ChemBase ID: 811261
Molecular Formular: C9H10FNO
Molecular Mass: 167.1802032
Monoisotopic Mass: 167.07464217
SMILES and InChIs

SMILES:
C1COc2ccc(cc2[C@H]1N)F
Canonical SMILES:
Fc1ccc2c(c1)[C@@H](N)CCO2
InChI:
InChI=1S/C9H10FNO/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5,8H,3-4,11H2/t8-/m0/s1
InChIKey:
WVQYSVLMDHXHOV-QMMMGPOBSA-N

Cite this record

CBID:811261 http://www.chembase.cn/molecule-811261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine
IUPAC Traditional name
(4S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine
Synonyms
(S)-6-FLUOROCHROMAN-4-AMINE
CAS Number
1018978-85-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30445 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30445 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) -1.8734643  LogD (pH = 7.4) -0.56271315 
Log P 1.0322468  Molar Refractivity 43.7776 cm3
Polarizability 16.98914 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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