K630-0098 Screening compound: 4-benzyl-2-({[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]amino}methyl)-6-nitrophenol

K630-0098 Screening compound: 4-benzyl-2-({[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]amino}methyl)-6-nitrophenol
K630-0098 Screening compound: 4-benzyl-2-({[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]amino}methyl)-6-nitrophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound K630-0098
4-benzyl-2-({[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]amino}methyl)-6-nitrophenol

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

K630-0098

Molecular Formula

C31H29N3O4 (C31 H29 N3 O4)

Compound Name

4-benzyl-2-({[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]amino}methyl)-6-nitrophenol

IUPAC name

4-benzyl-2-({[2-(4-tert-butylphenyl)-13-benzoxazol-5-yl]amino}methyl)-6-nitrophenol

SMILES

CC(C)(C)c(cc1)ccc1-c1nc(cc(cc2)NCc3cc(Cc4ccccc4)cc([N+]([O-])=O)c3O)c2o1

InChI

InChI=1S/C31H29N3O4/c1-31(2,3)24-11-9-22(10-12-24)30-33-26-18-25(13-14-28(26)38-30)32-19-23-16-21(15-20-7-5-4-6-8-20)17-27(29(23)35)34(36)37/h4-14,16-18,32,35H,15,19H2,1-3H3

InChI Key

DWLFJYOQHDDLBF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03019163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

8.369

Distribution Coefficient, logD

8.191

Water Solubility, LogSw

-5.66

Polar Surface Area

75.571

Acid Dissociation Constant (pKa)

7.70

Base Dissociation Constant (pKb)

1.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.40

K630-0098 in Drug Discovery

Included in Screening Libraries

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

Hsp90-Targeted Library (11355 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with K630-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K630-0098?
Check Price and Availability of K630-0098, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K630-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K630-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K630-0098
  • 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 K630-0098 available by request