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CAS No.: | 25475-67-6 |
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Name: | ISOQUINOLIN-3-AMINE |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C9H8N2 |
Molecular Weight: | 144.176 |
Synonyms: | Isoquinoline,3-amino- (6CI,7CI,8CI);3-Aminoisoquinoline;Isoquinolin-3-ylamine;NSC 218383; |
Density: | 1.21 g/cm3 |
Melting Point: | 154-156 °C |
Boiling Point: | 331.2 °C at 760 mmHg |
Flash Point: | 180.4 °C |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39-24/25 |
PSA: | 38.91000 |
LogP: | 2.39820 |
isoquinolin-3-amine
Conditions | Yield |
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Stage #1: tert-butyl 2-(2-(1,3-dioxolan-2-yl)phenyl)-2-cyanoacetate In ethanol; water at 90℃; for 18h; Sealed tube; Stage #2: With ammonium chloride In ethanol; water at 90℃; for 3h; | 86% |
2-(2-formylphenyl)acetonitrile
isoquinolin-3-amine
Conditions | Yield |
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With ammonia; trifluoroacetic acid In methanol for 4h; Heating; | 69% |
Conditions | Yield |
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With copper(I) oxide; potassium phosphate In dimethyl sulfoxide at 90℃; for 40h; Inert atmosphere; | A n/a B 0.47 g C 18% |
3-chloroisoquinoline
isoquinolin-3-amine
Conditions | Yield |
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With ammonium hydroxide; copper(II) sulfate at 140℃; |
3-bromoisoquinoline
isoquinolin-3-amine
Conditions | Yield |
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With ammonium hydroxide; copper(II) sulfate at 140℃; |
isoquinoline-3(S)-carboxamide
isoquinolin-3-amine
Conditions | Yield |
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With potassium hydroxide; bromine | |
With potassium hydroxide; bromine Hofmann degradation; Cooling; |
3-amino-4-chloroisoquinoline
isoquinolin-3-amine
Conditions | Yield |
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With methanol; sodium methylate at 200℃; |
isoquinoline-3-carboxylic acid
isoquinolin-3-amine
Conditions | Yield |
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Multi-step reaction with 2 steps 1: methanol; diazomethane; diethyl ether / Behandeln des Reaktionsprodukts in Methanol mit NH3 2: bromine; aqueous KOH View Scheme |
4-isoquinolinol
isoquinolin-3-amine
Conditions | Yield |
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Multi-step reaction with 4 steps 1: sulfuric acid; potassium nitrate 2: phosphoryl chloride 3: palladium/charcoal; ethanol / Hydrogenation 4: sodium methylate; methanol / 200 °C View Scheme |
4-chloro-3-nitroisoquinoline
isoquinolin-3-amine
Conditions | Yield |
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Multi-step reaction with 2 steps 1: palladium/charcoal; ethanol / Hydrogenation 2: sodium methylate; methanol / 200 °C View Scheme |
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The 3-Isoquinolinamine, with the CAS registry number 25475-67-6, is also known as Isoquinolin-3-ylamine. It belongs to the product categories of Amines; Quinolines, Isoquinolines&Quinoxalines; Quinoline&Isoquinoline; Heterocyclic Compounds; Quinolines, Isoquinolines & Quinoxalines; Building Blocks; Isoquinoline. This chemical's molecular formula is C9H8N2 and molecular weight is 144.17. What's more, its systematic name is Isoquinolin-3-amine.
Physical properties of 3-Isoquinolinamine are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 11.03; (6)ACD/BCF (pH 7.4): 14.87; (7)ACD/KOC (pH 5.5): 178.04; (8)ACD/KOC (pH 7.4): 239.97; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 16.13 Å2; (13)Index of Refraction: 1.708; (14)Molar Refractivity: 46.42 cm3; (15)Molar Volume: 119 cm3; (16)Polarizability: 18.4×10-24 cm3; (17)Surface Tension: 59.8 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 180.4 °C; (20)Enthalpy of Vaporization: 57.38 kJ/mol; (21)Boiling Point: 331.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000159 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection and you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C=NC(=CC2=C1)N
(2)InChI: InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)
(3)InChIKey: VYCKDIRCVDCQAE-UHFFFAOYSA-N