1H-Pyrrole-3-carbonitrile,1-acetyl-4-amino-2,5-dihydro- supplier

Name
1-ACETYL-4-AMINO-2,5-DIHYDRO-1H-PYRROLE-3-CARBONITRILE
EINECS
CAS No. 2125-74-8
Density 1.25 g/cm³
Solubility
Melting Point
Formula C₇H₉N₃O
Boiling Point 471.3 °C at 760 mmHg
Molecular Weight 151.168
Flash Point 238.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Pyrroline-3-carbonitrile,1-acetyl-4-amino- (7CI,8CI);
PSA 70.12000
LogP 0.22308

1H-Pyrrole-3-carbonitrile,1-acetyl-4-amino-2,5-dihydro- Specification

The 1H-Pyrrole-3-carbonitrile,1-acetyl-4-amino-2,5-dihydro-, with CAS registry number 2125-74-8, has the systematic name of 1-acetyl-4-amino-2,5-dihydro-1H-pyrrole-3-carbonitrile. Besides this, it is also called 1-Acetyl-3-amino-4-cyano-3-pyrroline. And the chemical formula of this chemical is C₇H₉N₃O.

Physical properties of 1H-Pyrrole-3-carbonitrile,1-acetyl-4-amino-2,5-dihydro-: (1)ACD/LogP: -0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.36; (4)ACD/LogD (pH 7.4): -0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.81; (8)ACD/KOC (pH 7.4): 18.42; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.34 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 39.42 cm³; (15)Molar Volume: 120.2 cm³; (16)Polarizability: 15.62×10^-24cm³; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 238.8 °C; (20)Enthalpy of Vaporization: 73.4 kJ/mol; (21)Boiling Point: 471.3 °C at 760 mmHg; (22)Vapour Pressure: 4.71E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N1CC(/C#N)=C(/N)C1)C
(2)InChI: InChI=1/C7H9N3O/c1-5(11)10-3-6(2-8)7(9)4-10/h3-4,9H2,1H3
(3)InChIKey: FDUGIQHADKXDKM-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H9N3O/c1-5(11)10-3-6(2-8)7(9)4-10/h3-4,9H2,1H3
(5)Std. InChIKey: FDUGIQHADKXDKM-UHFFFAOYSA-N

Product Name

1-ACETYL-4-AMINO-2,5-DIHYDRO-1H-PYRROLE-3-CARBONITRILE

1H-Pyrrole-3-carbonitrile,1-acetyl-4-amino-2,5-dihydro- Specification

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