8013-4013 Screening compound: 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-1,3-diazabicyclo[3.3.1]nonan-6-ol

8013-4013 Screening compound: 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-1,3-diazabicyclo[3.3.1]nonan-6-ol
8013-4013 Screening compound: 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-1,3-diazabicyclo[3.3.1]nonan-6-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4013
2-(3,4-dimethoxyphenyl)-5,7-dimethyl-1,3-diazabicyclo[3.3.1]nonan-6-ol

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

8013-4013

Molecular Formula

C17H26N2O3 (C17 H26 N2 O3)

Compound Name

2-(3,4-dimethoxyphenyl)-5,7-dimethyl-1,3-diazabicyclo[3.3.1]nonan-6-ol

IUPAC name

2-(34-dimethoxyphenyl)-57-dimethyl-13-diazabicyclo[3.3.1]nonan-6-ol

SMILES

CC(CN1C(c(cc2)cc(OC)c2OC)NCC2(C)C1)C2O

InChI

InChI=1S/C17H27N2O3/c1-11-8-19-10-17(2,15(11)20)9-18-16(19)12-5-6-13(21-3)14(7-12)22-4/h5-7,11,15-16,18-20H,8-10H2,1-4H3

InChI Key

ZBWKCYHOCZFQFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03180349

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

306.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.104

Distribution Coefficient, logD

-1.552

Water Solubility, LogSw

-2.00

Polar Surface Area

45.929

Acid Dissociation Constant (pKa)

19.01

Base Dissociation Constant (pKb)

10.06

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

64.71

8013-4013 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 8013-4013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4013?
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What is the minimum amount of 8013-4013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4013
  • 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 8013-4013 available by request