Y042-7996 Screening compound: (3S)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

Y042-7996 Screening compound: (3S)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
Y042-7996 Screening compound: (3S)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-7996
(3S)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

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

Y042-7996

Molecular Formula

C21H22N2O5 (C21 H22 N2 O5)

Compound Name

(3S)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

IUPAC name

(3S)-1-(345-trimethoxyphenyl)-1H2H3H4H9H-pyrido[34-b]indole-3-carboxylic acid

SMILES

COc1cc(C(c2c(C3)c(cccc4)c4[nH]2)NC3C(O)=O)cc(OC)c1OC

InChI

InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25)/t15-,18?/m0/s1

InChI Key

SAADZRJBOQGELC-BUSXIPJBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.727

Distribution Coefficient, logD

1.727

Water Solubility, LogSw

-2.40

Polar Surface Area

74.185

Acid Dissociation Constant (pKa)

3.00

Base Dissociation Constant (pKb)

10.12

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.57

Y042-7996 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y042-7996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-7996?
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What is the minimum amount of Y042-7996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-7996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-7996
  • 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 Y042-7996 available by request