2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile
TL;DR: 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile (CAS 132628-98-9) is a chemical compound with molecular formula C14H13N3 and molecular weight 223.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile
Also Known As: ChemDiv1_025641, BAS 00666871, 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile, (3,3-dimethyl-3,4-dihydro-1(2H)-isoquinolinylidene)malononitrile, (3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)propanedinitrile
| Molecular Formula | C14H13N3 |
|---|---|
| Molecular Weight | 223.11 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 59.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 223.11095 |
| Heavy Atoms | 17 |
| Complexity | 423.0 |
Chemical Identifiers
| CAS Number | 132628-98-9 |
|---|---|
| SMILES | CC1(CC2=CC=CC=C2C(=C(C#N)C#N)N1)C |
| InChIKey | KXTRQYWNVBFJGJ-UHFFFAOYSA-N |
Product Overview
2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile (CAS 132628-98-9), with molecular formula C14H13N3 and molecular weight 223.11 g/mol. IUPAC: 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile.
Chemical Property Profile of 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile
Property Insights of 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile. With a topological polar surface area (TPSA) of 59.6 Ų, 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile has 1 hydrogen bond donor(s) and 3 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-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile?
The CAS number of 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile is 132628-98-9.
What is the molecular formula of 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile?
The molecular formula of 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile is C14H13N3.
What is the molecular weight of 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile?
The molecular weight of 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile is 223.11 g/mol.
Where can I buy 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile?
You can request a quote for 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanedinitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.