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| CAS No.: | 1131604-81-3 |
|---|---|
| Name: | 2-Aminoquinazoline-6-carbonitrile |
| Molecular Structure: | |
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| Formula: | C9H6N4 |
| Molecular Weight: | 170.17 |
| Synonyms: | 6-Quinazolinecarbonitrile, 2-amino-; |
| EINECS: | 604-604-1 |
| Density: | 1.378 g/cm3 |
| Boiling Point: | 461.86 °C at 760 mmHg |
| Flash Point: | 233.125 °C |
| PSA: | 75.59000 |
| LogP: | 1.66488 |
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- Total:21 Page 1 of 1 1
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Specification
The 2-Aminoquinazoline-6-carbonitrile, with its CAS registry number 1131604-81-3, has other names like 6-quinazolinecarbonitrile, 2-amino-. And it has the molecular formula of C9H6N4.
The characteristics of 2-Aminoquinazoline-6-carbonitrile are as follows: (1)ACD/LogP: 0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/LogD (pH 7.4): 0.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.18; (8)ACD/KOC (pH 7.4): 33.49; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 75.59 Å2; (13)Index of Refraction: 1.706; (14)Molar Refractivity: 48.09 cm3; (15)Molar Volume: 123.5 cm3; (16)Polarizability: 19.06×10-24cm3; (17)Surface Tension: 86.7 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 233.1 °C; (20)Enthalpy of Vaporization: 72.28 kJ/mol; (21)Boiling Point: 461.9 °C at 760 mmHg; (22)Vapour Pressure: 1.04E-08 mmHg at 25°C; (23)Exact Mass: 170.059246; (24)MonoIsotopic Mass: 170.059246; (25)Topological Polar Surface Area: 75.6; (26)Heavy Atom Count: 13; (27)Complexity: 231; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 2; (30)Feature 3D Donor Count: 1; (31)Feature 3D Cation Count: 1; (32)Feature 3D Ring Count: 2.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC2=NC(=NC=C2C=C1C#N)N
(2)InChI: InChI=1S/C9H6N4/c10-4-6-1-2-8-7(3-6)5-12-9(11)13-8/h1-3,5H,(H2,11,12,13)
(3)InChIKey: FWPZFWVGDNVXFV-UHFFFAOYSA-N