C091-0095 Screening compound: 3-({7-[(4-ethoxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)propan-1-ol

C091-0095 Screening compound: 3-({7-[(4-ethoxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)propan-1-ol
C091-0095 Screening compound: 3-({7-[(4-ethoxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)propan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound C091-0095
3-({7-[(4-ethoxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)propan-1-ol

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

C091-0095

Molecular Formula

C17H19N5O5 (C17 H19 N5 O5)

Compound Name

3-({7-[(4-ethoxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)propan-1-ol

IUPAC name

3-({7-[(4-ethoxyphenyl)amino]-4-nitro-213-benzoxadiazol-5-yl}amino)propan-1-ol

SMILES

CCOc(cc1)ccc1Nc(c1nonc11)cc(NCCCO)c1[N+]([O-])=O

InChI

InChI=1S/C17H19N5O5/c1-2-26-12-6-4-11(5-7-12)19-13-10-14(18-8-3-9-23)17(22(24)25)16-15(13)20-27-21-16/h4-7,10,18-19,23H,2-3,8-9H2,1H3

InChI Key

VFTUNNYRLDHXIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05029037

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.37

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.608

Distribution Coefficient, logD

3.608

Water Solubility, LogSw

-3.85

Polar Surface Area

111.522

Acid Dissociation Constant (pKa)

15.88

Base Dissociation Constant (pKb)

-3.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

References: we are preparing a list of scientific research reports with C091-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C091-0095?
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What is the minimum amount of C091-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C091-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C091-0095
  • 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 C091-0095 available by request