C795-0777 Screening compound: methyl 4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate

C795-0777 Screening compound: methyl 4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
C795-0777 Screening compound: methyl 4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C795-0777
methyl 4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-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

C795-0777

Molecular Formula

C19H19NO3S (C19 H19 NO3 S)

Compound Name

methyl 4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate

IUPAC name

methyl 4-[(25-dimethylphenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazine-6-carboxylate

SMILES

Cc1cc(CN2c(cc(cc3)C(OC)=O)c3SCC2=O)c(C)cc1

InChI

InChI=1S/C19H19NO3S/c1-12-4-5-13(2)15(8-12)10-20-16-9-14(19(22)23-3)6-7-17(16)24-11-18(20)21/h4-9H,10-11H2,1-3H3

InChI Key

VKEDFNWRKZRXPN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14797068

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.489

Distribution Coefficient, logD

4.489

Water Solubility, LogSw

-4.36

Polar Surface Area

36.793

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

-7.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

C795-0777 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C795-0777 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C795-0777?
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What is the minimum amount of C795-0777 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C795-0777
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C795-0777
  • 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 C795-0777 available by request