S830-0512 Screening compound: 2-{3-[(cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}-5-methylpyrazine

S830-0512 Screening compound: 2-{3-[(cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}-5-methylpyrazine
S830-0512 Screening compound: 2-{3-[(cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}-5-methylpyrazine alternative view

Chemical Structure Depiction of ChemDiv screening compound S830-0512
2-{3-[(cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}-5-methylpyrazine

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

S830-0512

Molecular Formula

C16H21F2N3O2 (C16 H21 F2 N3 O2)

Compound Name

2-{3-[(cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}-5-methylpyrazine

IUPAC name

2-{3-[(cyclopropylmethoxy)methyl]-44-difluoropiperidine-1-carbonyl}-5-methylpyrazine

SMILES

Cc(nc1)cnc1C(N(CC1)CC(COCC2CC2)C1(F)F)=O

InChI

InChI=1S/C16H21F2N3O2/c1-11-6-20-14(7-19-11)15(22)21-5-4-16(17,18)13(8-21)10-23-9-12-2-3-12/h6-7,12-13H,2-5,8-10H2,1H3/t13-/m1/s1

InChI Key

YFMZZWYGPGMUGI-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD30468248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.879

Distribution Coefficient, logD

1.879

Water Solubility, LogSw

-1.78

Polar Surface Area

43.587

Acid Dissociation Constant (pKa)

25.61

Base Dissociation Constant (pKb)

0.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

68.75

S830-0512 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S830-0512 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S830-0512?
Check Price and Availability of S830-0512, 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 S830-0512 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S830-0512
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S830-0512
  • 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 S830-0512 available by request