8016-4688 Screening compound: 7,7-dimethyl-4-(4-nitrophenyl)-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione

8016-4688 Screening compound: 7,7-dimethyl-4-(4-nitrophenyl)-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
8016-4688 Screening compound: 7,7-dimethyl-4-(4-nitrophenyl)-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-4688
7,7-dimethyl-4-(4-nitrophenyl)-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione

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

8016-4688

Molecular Formula

C17H17NO5 (C17 H17 NO5)

Compound Name

7,7-dimethyl-4-(4-nitrophenyl)-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione

IUPAC name

77-dimethyl-4-(4-nitrophenyl)-345678-hexahydro-2H-1-benzopyran-25-dione

SMILES

CC(C)(C1)CC(OC(CC2c(cc3)ccc3[N+]([O-])=O)=O)=C2C1=O

InChI

InChI=1S/C17H17NO5/c1-17(2)8-13(19)16-12(7-15(20)23-14(16)9-17)10-3-5-11(6-4-10)18(21)22/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1

InChI Key

LISDJFGTPKQELX-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD05856627

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.624

Distribution Coefficient, logD

2.624

Water Solubility, LogSw

-3.01

Polar Surface Area

67.064

Acid Dissociation Constant (pKa)

19.06

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.18

8016-4688 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-4688 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-4688?
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What is the minimum amount of 8016-4688 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-4688
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-4688
  • 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 8016-4688 available by request