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230615-69-7 molecular structure
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1-{4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl}-2,2,2-trifluoroethan-1-one

ChemBase ID: 178424
Molecular Formular: C13H14F3N3O
Molecular Mass: 285.2649696
Monoisotopic Mass: 285.10889674
SMILES and InChIs

SMILES:
C1N(CC2c3c(C1C2)cc(c(c3)N)N)C(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)N1CC2CC(C1)c1c2cc(c(c1)N)N
InChI:
InChI=1S/C13H14F3N3O/c14-13(15,16)12(20)19-4-6-1-7(5-19)9-3-11(18)10(17)2-8(6)9/h2-3,6-7H,1,4-5,17-18H2
InChIKey:
LWZYCQINJXEWRC-UHFFFAOYSA-N

Cite this record

CBID:178424 http://www.chembase.cn/molecule-178424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl}-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-{4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl}-2,2,2-trifluoroethanone
Synonyms
1-(7,8-Diamino-1,2,4,5-tetrahydro-1,5-methano-3H-3-benzazepin-3-yl)-2,2,2-trifluoro-ethanone
2,3,4,5-Tetrahydro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine-7,8-diamine
CAS Number
230615-69-7
PubChem SID
164234334
PubChem CID
11666368

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T295985 external link Add to cart
PubChem 11666368 external link
Data Source Data ID Price
TRC
T295985 external link Add to cart Please log in.
Data Source Data ID
PubChem 11666368 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.75311327  LogD (pH = 7.4) 0.766047 
Log P 0.76621443  Molar Refractivity 69.8875 cm3
Polarizability 24.62645 Å3 Polar Surface Area 72.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Brownish Orange Solid expand Show data source
Melting Point
83-88°C expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T295985 external link
Varenicline intermediate.

REFERENCES

REFERENCES

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  • • Coe, J., et al.: J. Med. Chem., 48, 3474 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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