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912846-68-5 molecular structure
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tert-butyl 6-amino-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

ChemBase ID: 797674
Molecular Formular: C14H19FN2O2
Molecular Mass: 266.3112632
Monoisotopic Mass: 266.14305608
SMILES and InChIs

SMILES:
c1(cc2c(cc1N)CCN(C2)C(=O)OC(C)(C)C)F
Canonical SMILES:
O=C(N1CCc2c(C1)cc(c(c2)N)F)OC(C)(C)C
InChI:
InChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-5-4-9-7-12(16)11(15)6-10(9)8-17/h6-7H,4-5,8,16H2,1-3H3
InChIKey:
SKNYBTIRSWCZMQ-UHFFFAOYSA-N

Cite this record

CBID:797674 http://www.chembase.cn/molecule-797674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 6-amino-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
IUPAC Traditional name
tert-butyl 6-amino-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
Synonyms
tert-Butyl 6-aMino-7-fluoro-3,4-dihydroisoquinoline-2(1H)-carboxylate
CAS Number
912846-68-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9494 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9494 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.009388  H Acceptors
H Donor LogD (pH = 5.5) 2.1682274 
LogD (pH = 7.4) 2.1684494  Log P 2.1684523 
Molar Refractivity 72.5275 cm3 Polarizability 27.061783 Å3
Polar Surface Area 55.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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