8017-1083 Screening compound: ethyl 4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

8017-1083 Screening compound: ethyl 4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
8017-1083 Screening compound: ethyl 4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1083
ethyl 4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-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

8017-1083

Molecular Formula

C18H19NO5S (C18 H19 NO5 S)

Compound Name

ethyl 4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

IUPAC name

ethyl 4-(4-methylbenzenesulfonyl)-34-dihydro-2H-14-benzoxazine-2-carboxylate

SMILES

CCOC(C(C1)Oc(cccc2)c2N1S(c1ccc(C)cc1)(=O)=O)=O

InChI

InChI=1S/C18H19NO5S/c1-3-23-18(20)17-12-19(15-6-4-5-7-16(15)24-17)25(21,22)14-10-8-13(2)9-11-14/h4-11,17H,3,12H2,1-2H3/t17-/m1/s1

InChI Key

PNCDTLTVXIKNMT-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD06014126

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.399

Distribution Coefficient, logD

3.399

Water Solubility, LogSw

-3.82

Polar Surface Area

59.145

Acid Dissociation Constant (pKa)

19.16

Base Dissociation Constant (pKb)

-12.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.78

8017-1083 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-1083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-1083?
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What is the minimum amount of 8017-1083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1083
  • 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 8017-1083 available by request