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376608-71-8 molecular structure
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(2S)-2-{[(1R,2R)-1-amino-2-(3,4-difluorophenyl)cyclopropyl]holmio}-2-phenylacetate

ChemBase ID: 797483
Molecular Formular: C17H14F2HoNO2-
Molecular Mass: 467.2256864
Monoisotopic Mass: 467.02958213
SMILES and InChIs

SMILES:
[Ho]([C@@H](c1ccccc1)C(=O)[O-])[C@]1([C@H](C1)c1cc(c(cc1)F)F)N
Canonical SMILES:
[O-]C(=O)[C@H](c1ccccc1)[Ho][C@]1(N)C[C@@H]1c1ccc(c(c1)F)F
InChI:
InChI=1S/C9H8F2N.C8H7O2.Ho/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-8(10)6-7-4-2-1-3-5-7;/h1-3,6H,4,12H2;1-6H,(H,9,10);/p-1/t6-;;/m1../s1
InChIKey:
DPQQUQJEYJYPSG-QYCVXMPOSA-M

Cite this record

CBID:797483 http://www.chembase.cn/molecule-797483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(1R,2R)-1-amino-2-(3,4-difluorophenyl)cyclopropyl]holmio}-2-phenylacetate
IUPAC Traditional name
(2S)-2-{[(1R,2R)-1-amino-2-(3,4-difluorophenyl)cyclopropyl]holmio}-2-phenylacetate
Synonyms
(1R,2R)-2-(3,4-difluorophenyl)cyclopropanamine(S)-(carboxylato(phenyl)methyl)holmium
CAS Number
376608-71-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6146028  H Acceptors
H Donor LogD (pH = 5.5) 0.5742041 
LogD (pH = 7.4) 0.57808965  Log P 0.57820356 
Molar Refractivity 88.174 cm3 Polarizability 35.851463 Å3
Polar Surface Area 66.15 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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