C130-0354 Screening compound: 1-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane

C130-0354 Screening compound: 1-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
C130-0354 Screening compound: 1-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound C130-0354
1-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane

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

C130-0354

Molecular Formula

C19H22F3N3O2 (C19 H22 F3 N3 O2)

Compound Name

1-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane

IUPAC name

1-[4-(34-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane

SMILES

COc(ccc(-c1cc(C(F)(F)F)nc(N2CCCCCC2)n1)c1)c1OC

InChI

InChI=1S/C19H22F3N3O2/c1-26-15-8-7-13(11-16(15)27-2)14-12-17(19(20,21)22)24-18(23-14)25-9-5-3-4-6-10-25/h7-8,11-12H,3-6,9-10H2,1-2H3

InChI Key

FJQRLBRYDJOZCA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164336

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.286

Distribution Coefficient, logD

5.286

Water Solubility, LogSw

-5.38

Polar Surface Area

36.509

Acid Dissociation Constant (pKa)

21.28

Base Dissociation Constant (pKb)

4.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.40

C130-0354 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C130-0354 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C130-0354?
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What is the minimum amount of C130-0354 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C130-0354
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C130-0354
  • 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 C130-0354 available by request