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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 64924-67-0
• PubChem SID: 162251768
• PubChem CID: 400771

CALCULATED PROPERTIES

• Acid pKa: 14.481945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4232763
• LogD (pH = 7.4): -0.16228056
• Log P: 1.7095169
• Molar Refractivity: 95.8668 cm^3
• Polarizability: 36.06648 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: VA2397066
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C16H17BrClN3O3 · HBr

DETAILS

Sigma Aldrich - 32481

Legal Information
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