3629-0197 Screening compound: methyl 6-amino-5-cyano-2-methyl-4-(3-nitrophenyl)-4H-pyran-3-carboxylate

3629-0197 Screening compound: methyl 6-amino-5-cyano-2-methyl-4-(3-nitrophenyl)-4H-pyran-3-carboxylate
3629-0197 Screening compound: methyl 6-amino-5-cyano-2-methyl-4-(3-nitrophenyl)-4H-pyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3629-0197
methyl 6-amino-5-cyano-2-methyl-4-(3-nitrophenyl)-4H-pyran-3-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

3629-0197

Molecular Formula

C15H13N3O5 (C15 H13 N3 O5)

Compound Name

methyl 6-amino-5-cyano-2-methyl-4-(3-nitrophenyl)-4H-pyran-3-carboxylate

IUPAC name

methyl 6-amino-5-cyano-2-methyl-4-(3-nitrophenyl)-4H-pyran-3-carboxylate

SMILES

CC(OC(N)=C(C1c2cccc([N+]([O-])=O)c2)C#N)=C1C(OC)=O

InChI

InChI=1S/C15H13N3O5/c1-8-12(15(19)22-2)13(11(7-16)14(17)23-8)9-4-3-5-10(6-9)18(20)21/h3-6,13H,17H2,1-2H3/t13-/m1/s1

InChI Key

BQDUCXHYVGURGA-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD00731081

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.29

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.544

Distribution Coefficient, logD

1.544

Water Solubility, LogSw

-2.06

Polar Surface Area

101.248

Acid Dissociation Constant (pKa)

13.93

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

3629-0197 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 3629-0197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3629-0197?
Check Price and Availability of 3629-0197, 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 3629-0197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3629-0197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3629-0197
  • 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 3629-0197 available by request