J031-1098 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropanecarboxamide
Chemical Structure Depiction of ChemDiv screening compound J031-1098
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropanecarboxamide
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
J031-1098
Molecular Formula
C14H17NO3 (C14 H17 NO3)
Compound Name
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropanecarboxamide
IUPAC name
N-[(34-dihydro-2H-15-benzodioxepin-7-yl)methyl]cyclopropanecarboxamide
SMILES
O=C(C1CC1)NCc(cc1)cc2c1OCCCO2
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
247.29
Hydrogen Bond Acceptors Count
4.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
1.242
Distribution Coefficient, logD
1.242
Water Solubility, LogSw
-1.87
Polar Surface Area
41.329
Acid Dissociation Constant (pKa)
14.72
Base Dissociation Constant (pKb)
6.63
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
50.00
J031-1098 in Drug Discovery
Included in Screening Libraries
3D-Fragment Library (4274 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
CNS MPO Library (28609 compounds)
Protein-Protein Interaction Library (218420 compounds)
Soluble Diversity Library (15920 compounds)
Recognition Elements PPI Library (24135 compounds)
Included in 1.7M Stock Database
- 3D
- Fragments
- Mimetics
- Nervous system
- PPI modulators
- PPI modulators
References: we are preparing a list of scientific research reports with J031-1098 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)