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64924-67-0 molecular structure
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7-bromo-6-chloro-3-{3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one hydrobromide

ChemBase ID: 157631
Molecular Formular: C16H18Br2ClN3O3
Molecular Mass: 495.59342
Monoisotopic Mass: 492.94034313
SMILES and InChIs

SMILES:
c1c2c(cc(c1Cl)Br)ncn(c2=O)CC(=O)C[C@H]1[C@@H](CCCN1)O.Br
Canonical SMILES:
O=C(Cn1cnc2c(c1=O)cc(c(c2)Br)Cl)C[C@@H]1NCCC[C@H]1O.Br
InChI:
InChI=1S/C16H17BrClN3O3.BrH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H/t14-,15+;/m0./s1
InChIKey:
SJUWEPZBTXEUMU-LDXVYITESA-N

Cite this record

CBID:157631 http://www.chembase.cn/molecule-157631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-6-chloro-3-{3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one hydrobromide
IUPAC Traditional name
halofuginone hydrobromide
Synonyms
trans-(±)-7-Bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-4(3H)-quinazolinone monohydrobromide
Halofuginone hydrobromide
CAS Number
64924-67-0
PubChem SID
162251768
PubChem CID
400771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32481 external link Add to cart Please log in.
Data Source Data ID
PubChem 400771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.481945  H Acceptors
H Donor LogD (pH = 5.5) -1.4232763 
LogD (pH = 7.4) -0.16228056  Log P 1.7095169 
Molar Refractivity 95.8668 cm3 Polarizability 36.06648 Å3
Polar Surface Area 82.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
VA2397066 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C16H17BrClN3O3 · HBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32481 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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