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2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile
TL;DR: 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile (CAS 1025997-07-2) is a chemical compound with molecular formula C11H7N3O2 and molecular weight 213.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(1,3-benzodioxol-5-ylamino)methylidene]propanedinitrile
Also Known As: 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile, 2-[(1,3-benzodioxol-5-ylamino)methylene]malononitrile, 2-[(1,3-benzodioxol-5-ylamino)methylidene]propanedinitrile, 2-[(1,3-benzodioxol-5-ylamino)methylene]propanedinitrile, ((BENZO[3,4-D]1,3-DIOXOLAN-5-YLAMINO)METHYLENE)METHANE-1,1-DICARBONITRILE
| Molecular Formula | C11H7N3O2 |
|---|---|
| Molecular Weight | 213.05 g/mol |
| LogP | 1.75826 |
| Topological Polar Surface Area | 78.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 213.05383 |
| Heavy Atoms | 16 |
| Complexity | 507.01172 |
Chemical Identifiers
| CAS Number | 1025997-07-2 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)NC=C(C#N)C#N |
Product Overview
2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile (CAS 1025997-07-2), with molecular formula C11H7N3O2 and molecular weight 213.05 g/mol. IUPAC: 2-[(1,3-benzodioxol-5-ylamino)methylidene]propanedinitrile.
Chemical Property Profile of 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile
Property Insights of 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile
The XLogP value of 1.75826 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile. The TPSA of 78.07 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile. Following Lipinski's Rule of Five, 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile?
The CAS number of 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile is 1025997-07-2.
What is the molecular formula of 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile?
The molecular formula of 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile is C11H7N3O2.
What is the molecular weight of 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile?
The molecular weight of 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile is 213.05 g/mol.
Where can I buy 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile?
You can request a quote for 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-{[(2H-1,3-benzodioxol-5-yl)amino]methylidene}propanedinitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.