8012-9960 Screening compound: 2-[4-chloro(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)-1-ethanone

8012-9960 Screening compound: 2-[4-chloro(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)-1-ethanone
8012-9960 Screening compound: 2-[4-chloro(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9960
2-[4-chloro(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)-1-ethanone

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

8012-9960

Molecular Formula

C22H25ClN2O2 (C22 H25 ClN2 O2)

Compound Name

2-[4-chloro(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)-1-ethanone

IUPAC name

2-[(4-chlorophenyl)(4-methyl-3456-tetrahydro-2H-azepin-7-yl)amino]-1-(4-methoxyphenyl)ethan-1-one

SMILES

CC(CC1)CCN=C1N(CC(c(cc1)ccc1OC)=O)c(cc1)ccc1Cl

InChI

InChI=1S/C22H25ClN2O2/c1-16-3-12-22(24-14-13-16)25(19-8-6-18(23)7-9-19)15-21(26)17-4-10-20(27-2)11-5-17/h4-11,16H,3,12-15H2,1-2H3/t16-/m1/s1

InChI Key

BPYUKSSYTFMAAD-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD03408200

Chemical and Physical Properties

Saltdata

HBr

Molecular Weight

384.91

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.203

Distribution Coefficient, logD

2.923

Water Solubility, LogSw

-5.81

Polar Surface Area

32.695

Acid Dissociation Constant (pKa)

22.02

Base Dissociation Constant (pKb)

9.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

8012-9960 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 8012-9960 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9960?
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What is the minimum amount of 8012-9960 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9960
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9960
  • 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 8012-9960 available by request