3,4-二氢-2(1H)-异喹啉乙腈
TL;DR: 3,4-二氢-2(1H)-异喹啉乙腈 (CAS 91349-97-2) is a chemical compound with molecular formula C11H12N2 and molecular weight 172.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-二氢-2(1H)-异喹啉乙腈
2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile
Also Known As: 1,2,3,4-Tetrahydro-2-isoquinolineacetonitrile, 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetonitrile, 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile, 1,2,3,4-Tetrahydro-2-leucolineacetonitrile, 2-ISOQUINOLINEACETONITRILE, 1,2,3,4-TETRAHYDRO-
| Molecular Formula | C11H12N2 |
|---|---|
| Molecular Weight | 172.10 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 27.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 172.10005 |
| Heavy Atoms | 13 |
| Complexity | 215.0 |
Chemical Identifiers
| CAS Number | 91349-97-2 |
|---|---|
| SMILES | C1CN(CC2=CC=CC=C21)CC#N |
| InChIKey | GPKIELSFWJGBHA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-二氢-2(1H)-异喹啉乙腈 (CAS 91349-97-2), with molecular formula C11H12N2 and molecular weight 172.10 g/mol. IUPAC: 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetonitrile.
Chemical Property Profile of 3,4-二氢-2(1H)-异喹啉乙腈
Property Insights of 3,4-二氢-2(1H)-异喹啉乙腈
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-二氢-2(1H)-异喹啉乙腈. With a topological polar surface area (TPSA) of 27.0 Ų, 3,4-二氢-2(1H)-异喹啉乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-二氢-2(1H)-异喹啉乙腈 has 0 hydrogen bond donor(s) and 2 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 3,4-二氢-2(1H)-异喹啉乙腈?
The CAS number of 3,4-二氢-2(1H)-异喹啉乙腈 is 91349-97-2.
What is the molecular formula of 3,4-二氢-2(1H)-异喹啉乙腈?
The molecular formula of 3,4-二氢-2(1H)-异喹啉乙腈 is C11H12N2.
What is the molecular weight of 3,4-二氢-2(1H)-异喹啉乙腈?
The molecular weight of 3,4-二氢-2(1H)-异喹啉乙腈 is 172.10 g/mol.
Where can I buy 3,4-二氢-2(1H)-异喹啉乙腈?
You can request a quote for 3,4-二氢-2(1H)-异喹啉乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-二氢-2(1H)-异喹啉乙腈?
Yes, KEHONG BIO provides custom synthesis services for 3,4-二氢-2(1H)-异喹啉乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.