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1273594-72-1 molecular structure
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3-{[(3aR,7aR)-2-hydroxy-octahydrofuro[3,2-b]pyridin-2-yl]methyl}-7-bromo-6-chloro-3,4-dihydroquinazolin-4-one

ChemBase ID: 169832
Molecular Formular: C16H17BrClN3O3
Molecular Mass: 414.68148
Monoisotopic Mass: 413.0141811
SMILES and InChIs

SMILES:
Brc1c(cc2c(c1)ncn(c2=O)CC1(C[C@@H]2[C@H](O1)CCCN2)O)Cl
Canonical SMILES:
Brc1cc2ncn(c(=O)c2cc1Cl)CC1(O)C[C@@H]2[C@H](O1)CCCN2
InChI:
InChI=1S/C16H17BrClN3O3/c17-10-5-12-9(4-11(10)18)15(22)21(8-20-12)7-16(23)6-13-14(24-16)2-1-3-19-13/h4-5,8,13-14,19,23H,1-3,6-7H2/t13-,14-,16?/m1/s1
InChIKey:
BNXGPVDFDDSICC-UIDSBSESSA-N

Cite this record

CBID:169832 http://www.chembase.cn/molecule-169832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(3aR,7aR)-2-hydroxy-octahydrofuro[3,2-b]pyridin-2-yl]methyl}-7-bromo-6-chloro-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
3-{[(3aR,7aR)-2-hydroxy-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl}-7-bromo-6-chloroquinazolin-4-one
Synonyms
rel-7-Bromo-6-chloro-3-[[(3aS,7aS)-octahydro-2-hydroxyfuro[3,2-b]pyridin-2-yl]methyl]-4(3H)-quinazolinone
cis-Halofuginone
CAS Number
1273594-72-1
PubChem SID
162263964
PubChem CID
71317188

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H102505 external link Add to cart
PubChem 71317188 external link
Data Source Data ID Price
TRC
H102505 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317188 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.606973  H Acceptors
H Donor LogD (pH = 5.5) -0.70031387 
LogD (pH = 7.4) 0.64137775  Log P 2.4040291 
Molar Refractivity 94.4933 cm3 Polarizability 35.967106 Å3
Polar Surface Area 74.16 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 - H102505 external link
cis-Isomer of Halofuginone (H102500); a halogenated derivative of Febrifugine. Used as an antiprotozoal.

REFERENCES

REFERENCES

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  • • McIntosh, L., et al.: Biochem. Cell Biol., 73, 181 (1995)
  • • Leshem, Y., et al.: Exp. Cell Res., 274, 288 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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