Physicochemical Properties
| Molecular Formula | C9H7N |
| Molecular Weight | 129.16 |
| Exact Mass | 129.057 |
| CAS # | 119-65-3 |
| Related CAS # | Isoquinoline-d7;17157-12-9 |
| PubChem CID | 8405 |
| Appearance | Colorless to yellow <26°C powder,>28°C liquid |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 243.2±0.0 °C at 760 mmHg |
| Melting Point | 26-28 °C(lit.) |
| Flash Point | 107.2±0.0 °C |
| Vapour Pressure | 0.1±0.4 mmHg at 25°C |
| Index of Refraction | 1.642 |
| LogP | 1.96 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 10 |
| Complexity | 111 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | N1C([H])=C([H])C2=C([H])C([H])=C([H])C([H])=C2C=1[H] |
| InChi Key | AWJUIBRHMBBTKR-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H |
| Chemical Name | isoquinoline |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| ADME/Pharmacokinetics |
Metabolism / Metabolites Isoquinoline has known human metabolites that include isoquinoline N-oxide. |
| References |
[1]. Anticancer and Reversing Multidrug Resistance Activities of Natural Isoquinoline Alkaloids and Their Structure-activity Relationship. Curr Med Chem. |
| Additional Infomation |
Isoquinoline is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of isoquinolines. Isoquinoline has been reported in Lonicera japonica with data available. See also: Quinoline (annotation moved to). |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (774.23 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (19.36 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (19.36 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (19.36 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.7423 mL | 38.7117 mL | 77.4234 mL | |
| 5 mM | 1.5485 mL | 7.7423 mL | 15.4847 mL | |
| 10 mM | 0.7742 mL | 3.8712 mL | 7.7423 mL |