0329-0187 Screening compound: 3-bromo-1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl acetate
Chemical Structure Depiction of ChemDiv screening compound 0329-0187
3-bromo-1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl acetate
Available from 1 mg
Formats:
- Glass Vials (4ml Glass Vials VWR #97047-678)
- 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)
Shiptime: 1 week worldwide delivery in most cases
Compound Identifiers
ChemDiv Compound ID
0329-0187
Molecular Formula
C12H9BrCl3NO5 (C12 H9 BrCl3 NO5)
Compound Name
3-bromo-1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl acetate
IUPAC name
3-bromo-111-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl acetate
SMILES
CC(OC(C(C(c(cc1)ccc1[N+]([O-])=O)=O)Br)C(Cl)(Cl)Cl)=O
InChI
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
433.47
Hydrogen Bond Acceptors Count
9.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
7.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
3.830
Distribution Coefficient, logD
3.830
Water Solubility, LogSw
-4.28
Polar Surface Area
67.866
Acid Dissociation Constant (pKa)
17.03
Base Dissociation Constant (pKb)
0.00
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
33.30
0329-0187 in Drug Discovery
Included in Screening Libraries
Frequent Hitters Library (7624 compounds)
?ysteine Targeted Covalent Library (39471 compounds)
Included in 1.7M Stock Database
- Pool
References: we are preparing a list of scientific research reports with 0329-0187 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)