D670-0129 Screening compound: 5-bromo-2-{[2-methoxy-4-(prop-2-en-1-yl)phenoxy]methyl}-1H-1,3-benzodiazole

D670-0129 Screening compound: 5-bromo-2-{[2-methoxy-4-(prop-2-en-1-yl)phenoxy]methyl}-1H-1,3-benzodiazole
D670-0129 Screening compound: 5-bromo-2-{[2-methoxy-4-(prop-2-en-1-yl)phenoxy]methyl}-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D670-0129
5-bromo-2-{[2-methoxy-4-(prop-2-en-1-yl)phenoxy]methyl}-1H-1,3-benzodiazole

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

D670-0129

Molecular Formula

C18H17BrN2O2 (C18 H17 BrN2 O2)

Compound Name

5-bromo-2-{[2-methoxy-4-(prop-2-en-1-yl)phenoxy]methyl}-1H-1,3-benzodiazole

IUPAC name

5-bromo-2-{[2-methoxy-4-(prop-2-en-1-yl)phenoxy]methyl}-1H-13-benzodiazole

SMILES

COc(cc(CC=C)cc1)c1OCc1nc(cc(cc2)Br)c2[nH]1

InChI

InChI=1S/C18H17BrN2O2/c1-3-4-12-5-8-16(17(9-12)22-2)23-11-18-20-14-7-6-13(19)10-15(14)21-18/h3,5-10H,1,4,11H2,2H3,(H,20,21)

InChI Key

CPDKDUZUCLOVQI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27595517

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.25

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.610

Distribution Coefficient, logD

4.610

Water Solubility, LogSw

-4.52

Polar Surface Area

35.465

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

3.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

D670-0129 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D670-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D670-0129?
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What is the minimum amount of D670-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D670-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D670-0129
  • 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 D670-0129 available by request