8012-4702 Screening compound: 3-[3-(4-chlorophenyl)-10-hexanoyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]phenyl hexanoate

8012-4702 Screening compound: 3-[3-(4-chlorophenyl)-10-hexanoyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]phenyl hexanoate
8012-4702 Screening compound: 3-[3-(4-chlorophenyl)-10-hexanoyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]phenyl hexanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4702
3-[3-(4-chlorophenyl)-10-hexanoyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]phenyl hexanoate

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

8012-4702

Molecular Formula

C37H41ClN2O4 (C37 H41 ClN2 O4)

Compound Name

3-[3-(4-chlorophenyl)-10-hexanoyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]phenyl hexanoate

IUPAC name

3-[14-(4-chlorophenyl)-9-hexanoyl-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-10-yl]phenyl hexanoate

SMILES

CCCCCC(N(C1c2cc(OC(CCCCC)=O)ccc2)c(cccc2)c2NC(CC(C2)c(cc3)ccc3Cl)=C1C2=O)=O

InChI

InChI=1S/C37H41ClN2O4/c1-3-5-7-16-34(42)40-32-15-10-9-14-30(32)39-31-23-27(25-18-20-28(38)21-19-25)24-33(41)36(31)37(40)26-12-11-13-29(22-26)44-35(43)17-8-6-4-2/h9-15,18-22,27,37,39H,3-8,16-17,23-24H2,1-2H3

InChI Key

ZHVBDCYYEBXFPA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036129

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

613.2

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

9.385

Distribution Coefficient, logD

9.065

Water Solubility, LogSw

-6.45

Polar Surface Area

58.692

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.80

References: we are preparing a list of scientific research reports with 8012-4702 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4702?
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What is the minimum amount of 8012-4702 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4702
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4702
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8012-4702 available by request