8012-4127 Screening compound: methyl 2-chloro-5-[1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl]benzoate

8012-4127 Screening compound: methyl 2-chloro-5-[1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl]benzoate
8012-4127 Screening compound: methyl 2-chloro-5-[1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4127
methyl 2-chloro-5-[1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl]benzoate

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

8012-4127

Molecular Formula

C26H16Br2ClNO4 (C26 H16 Br2 ClNO4)

Compound Name

methyl 2-chloro-5-[1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl]benzoate

IUPAC name

methyl 2-chloro-5-{18-dibromo-1618-dioxo-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-2(7)359(14)1012-hexaen-17-yl}benzoate

SMILES

COC(c(cc(cc1)N(C(C(C2C(c3c4cccc3)(c3c5cccc3)Br)C45Br)=O)C2=O)c1Cl)=O

InChI

InChI=1S/C26H16Br2ClNO4/c1-34-24(33)14-12-13(10-11-19(14)29)30-22(31)20-21(23(30)32)26(28)16-7-3-2-6-15(16)25(20,27)17-8-4-5-9-18(17)26/h2-12,20-21H,1H3

InChI Key

GKMUQNQYCFDRPQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02306593

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

601.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.377

Distribution Coefficient, logD

5.377

Water Solubility, LogSw

-6.00

Polar Surface Area

49.623

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

-10.81

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

References: we are preparing a list of scientific research reports with 8012-4127 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4127?
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What is the minimum amount of 8012-4127 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4127
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4127
  • 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 8012-4127 available by request