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1260640-16-1 molecular structure
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ethyl 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

ChemBase ID: 811951
Molecular Formular: C12H14FNO2
Molecular Mass: 223.2434632
Monoisotopic Mass: 223.10085691
SMILES and InChIs

SMILES:
c1cc2c(cc1F)CCNC2C(=O)OCC
Canonical SMILES:
CCOC(=O)C1NCCc2c1ccc(c2)F
InChI:
InChI=1S/C12H14FNO2/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11/h3-4,7,11,14H,2,5-6H2,1H3
InChIKey:
HLLFYIWOQBKPIX-UHFFFAOYSA-N

Cite this record

CBID:811951 http://www.chembase.cn/molecule-811951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
IUPAC Traditional name
ethyl 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
Synonyms
6-FLUORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID ETHYL ESTER
CAS Number
1260640-16-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31605 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31605 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) 1.6695324  LogD (pH = 7.4) 1.9028683 
Log P 1.9068267  Molar Refractivity 58.1796 cm3
Polarizability 22.539944 Å3 Polar Surface Area 38.33 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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