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65673-63-4 molecular structure
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ethyl (4R)-2-amino-6-bromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate

ChemBase ID: 313050
Molecular Formular: C17H17BrN2O5
Molecular Mass: 409.23128
Monoisotopic Mass: 408.03208365
SMILES and InChIs

SMILES:
c1c(cc2c(c1)OC(=C([C@@H]2[C@H](C#N)C(=O)OCC)C(=O)OCC)N)Br
Canonical SMILES:
CCOC(=O)[C@H]([C@H]1C(=C(N)Oc2c1cc(Br)cc2)C(=O)OCC)C#N
InChI:
InChI=1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3/t11-,13-/m0/s1
InChIKey:
SXJDCULZDFWMJC-AAEUAGOBSA-N

Cite this record

CBID:313050 http://www.chembase.cn/molecule-313050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (4R)-2-amino-6-bromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate
IUPAC Traditional name
ethyl (4R)-2-amino-6-bromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate
Synonyms
HA141
HA14-1
CAS Number
65673-63-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S1071 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7197385  H Acceptors
H Donor LogD (pH = 5.5) 2.6308978 
LogD (pH = 7.4) 1.3364894  Log P 2.5994291 
Molar Refractivity 102.2043 cm3 Polarizability 35.767746 Å3
Polar Surface Area 111.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Bcl-2 expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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