8012-6271 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

8012-6271 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
8012-6271 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-6271
3,5-dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

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

8012-6271

Molecular Formula

C28H32F3NO6 (C28 H32 F3 NO6)

Compound Name

3,5-dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

IUPAC name

35-dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-14-dihydropyridine-35-dicarboxylate

SMILES

COC(C(C1c(cc2)ccc2OC(F)(F)F)=CN(CCOC2(CC(C3)C4)CC4CC3C2)C=C1C(OC)=O)=O

InChI

InChI=1S/C28H32F3NO6/c1-35-25(33)22-15-32(7-8-37-27-12-17-9-18(13-27)11-19(10-17)14-27)16-23(26(34)36-2)24(22)20-3-5-21(6-4-20)38-28(29,30)31/h3-6,15-19,24H,7-14H2,1-2H3

InChI Key

AMDAODOZCJSYGY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03034391

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.011

Distribution Coefficient, logD

6.011

Water Solubility, LogSw

-5.68

Polar Surface Area

57.453

Acid Dissociation Constant (pKa)

26.12

Base Dissociation Constant (pKb)

-1.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.10

8012-6271 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8012-6271 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-6271?
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What is the minimum amount of 8012-6271 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-6271
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-6271
  • 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 8012-6271 available by request