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856925-75-2 molecular structure
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(3aS)-3a-hydroxy-7-nitro-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

ChemBase ID: 166937
Molecular Formular: C17H13N3O4
Molecular Mass: 323.30282
Monoisotopic Mass: 323.09060591
SMILES and InChIs

SMILES:
c1cc(cc2c1C(=O)[C@]1(C(=N2)N(CC1)c1ccccc1)O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)N=C1[C@@](C2=O)(O)CCN1c1ccccc1
InChI:
InChI=1S/C17H13N3O4/c21-15-13-7-6-12(20(23)24)10-14(13)18-16-17(15,22)8-9-19(16)11-4-2-1-3-5-11/h1-7,10,22H,8-9H2/t17-/m1/s1
InChIKey:
VIMYHNYWFMRDKQ-QGZVFWFLSA-N

Cite this record

CBID:166937 http://www.chembase.cn/molecule-166937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS)-3a-hydroxy-7-nitro-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one
IUPAC Traditional name
(3aS)-3a-hydroxy-7-nitro-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one
Synonyms
(3aS)-1,2,3,3a-Tetrahydro-3a-hydroxy-7-nitro-1-phenyl-4H-pyrrolo[2,3-b]quinolin-4-one
S-(-)-7-Desmethyl-8-nitro Blebbistatin
CAS Number
856925-75-2
PubChem SID
162261070
PubChem CID
11738810

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D422350 external link Add to cart
PubChem 11738810 external link
Data Source Data ID Price
TRC
D422350 external link Add to cart Please log in.
Data Source Data ID
PubChem 11738810 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.497483  H Acceptors
H Donor LogD (pH = 5.5) 2.30608 
LogD (pH = 7.4) 2.306053  Log P 2.3060877 
Molar Refractivity 89.5286 cm3 Polarizability 32.09062 Å3
Polar Surface Area 98.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D422350 external link
An analog of (-)-Blebbistatin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mayer, T., et al.: Science, 286, 971 (1999)
  • • Abe, M., et al.: J. Biol. Chem., 278, 47707 (1999)
  • • Uetake, Y., et al.: J. Cell Biol., 165, 609 (1999)
  • • Sakamoto, T., et al.: Biochemistry, 44, 584 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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