A0060796 Screening compound: methyl 3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate

A0060796 Screening compound: methyl 3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate
A0060796 Screening compound: methyl 3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0060796
methyl 3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate

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

A0060796

Molecular Formula

C17H13BrN2O3S (C17 H13 BrN2 O3 S)

Compound Name

methyl 3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate

IUPAC name

methyl 3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxylate

SMILES

COC(c(cc1)cc(NC(N2Cc3cccc(Br)c3)=S)c1C2=O)=O

InChI

InChI=1S/C17H13BrN2O3S/c1-23-16(22)11-5-6-13-14(8-11)19-17(24)20(15(13)21)9-10-3-2-4-12(18)7-10/h2-8H,9H2,1H3,(H,19,24)

InChI Key

QIIWBMUFGBHSRC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649157

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.27

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.260

Distribution Coefficient, logD

4.259

Water Solubility, LogSw

-4.40

Polar Surface Area

48.492

Acid Dissociation Constant (pKa)

9.91

Base Dissociation Constant (pKb)

-10.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

References: we are preparing a list of scientific research reports with A0060796 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0060796?
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What is the minimum amount of A0060796 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0060796
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0060796
  • 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 A0060796 available by request