1,3(2H,4H)-Isoquinolinedione,2-amino- supplier

Name
2-amino-1,2,3,4-tetrahydroisoquinoline-1,3-dione
EINECS
CAS No. 22177-46-4
Article Data10
CAS DataBase
Density 1.377 g/cm³
Solubility
Melting Point
Formula C₉H₈N₂O₂
Boiling Point 364.1 °C at 760 mmHg
Molecular Weight 176.175
Flash Point 174 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Amino-1,2,3,4-tetrahydroisoquinoline-1,3-dione;2-Amino-1,3-dioxo-1,2,3,4-tetrahydroisoquinoline;NSC 110333;2-Aminoisoquinoline-1,3(2H,4H)-dione;2-Amino-4H-isoquinoline-1,3-dione;
PSA 63.40000
LogP 0.72340

1,3(2H,4H)-Isoquinolinedione,2-amino- Specification

The 1,3(2H,4H)-Isoquinolinedione,2-amino-, with the CAS registry number 22177-46-4, is also known as 2-Amino-1,2,3,4-tetrahydroisoquinoline-1,3-dione. This chemical's molecular formula is C₉H₈N₂O₂ and molecular weight is 176.17. What's more, its systematic name is 2-Aminoisoquinoline-1,3(2H,4H)-dione.

Physical properties of 1,3(2H,4H)-Isoquinolinedione,2-amino- are: (1)ACD/LogP: -0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.67; (4)ACD/LogD (pH 7.4): -0.67; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.27; (8)ACD/KOC (pH 7.4): 10.27; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.62 Å²; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 45.8 cm³; (15)Molar Volume: 127.8 cm³; (16)Polarizability: 18.15×10^-24cm³; (17)Surface Tension: 62 dyne/cm; (18)Density: 1.377 g/cm³; (19)Flash Point: 174 °C; (20)Enthalpy of Vaporization: 61.02 kJ/mol; (21)Boiling Point: 364.1 °C at 760 mmHg; (22)Vapour Pressure: 1.72E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C2=CC=CC=C2C(=O)N(C1=O)N
(2)InChI: InChI=1S/C9H8N2O2/c10-11-8(12)5-6-3-1-2-4-7(6)9(11)13/h1-4H,5,10H2
(3)InChIKey: LBNIVJQTSUZBGG-UHFFFAOYSA-N

Product Name

2-amino-1,2,3,4-tetrahydroisoquinoline-1,3-dione

1,3(2H,4H)-Isoquinolinedione,2-amino- Specification

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