8001-1447 Screening compound: 2-amino-4-(4-bromo-2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

8001-1447 Screening compound: 2-amino-4-(4-bromo-2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
8001-1447 Screening compound: 2-amino-4-(4-bromo-2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-1447
2-amino-4-(4-bromo-2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

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

8001-1447

Molecular Formula

C19H17BrN2O4 (C19 H17 BrN2 O4)

Compound Name

2-amino-4-(4-bromo-2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

IUPAC name

2-amino-4-(4-bromo-2H-13-benzodioxol-5-yl)-77-dimethyl-5-oxo-5678-tetrahydro-4H-chromene-3-carbonitrile

SMILES

CC(C)(C1)CC(OC(N)=C(C2c(ccc3c4OCO3)c4Br)C#N)=C2C1=O

InChI

InChI=1S/C19H17BrN2O4/c1-19(2)5-11(23)15-13(6-19)26-18(22)10(7-21)14(15)9-3-4-12-17(16(9)20)25-8-24-12/h3-4,14H,5-6,8,22H2,1-2H3/t14-/m1/s1

InChI Key

LBABAIPFEHGLFQ-CQSZACIVSA-N

MDL Number (MFCD)

MFCD00741435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.26

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.182

Distribution Coefficient, logD

3.182

Water Solubility, LogSw

-3.44

Polar Surface Area

76.402

Acid Dissociation Constant (pKa)

14.53

Base Dissociation Constant (pKb)

-1.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.80

8001-1447 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8001-1447 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-1447?
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What is the minimum amount of 8001-1447 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-1447
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-1447
  • 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 8001-1447 available by request