CAS No.4121-39-5,NSC 77154 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4121-39-5
Name:	NSC 77154
Article Data:	15

Formula:	C₈H₉N₅
Molecular Weight:	175.193
Synonyms:	9H-Purin-6-amine,9-(2-propenyl)- (9CI);Adenine, 9-allyl- (7CI,8CI);9-Allyladenine;N9-Allyladenine;NSC 77154;9-(Prop-2-en-1-yl)-9H-purin-6-amine;9-Prop-2-enylpurin-6-amine;
Density:	1.39 g/cm³
Boiling Point:	388.4 °C at 760 mmHg
Flash Point:	188.7 °C
PSA:	69.62000
LogP:	1.17570

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Specification

The 9H-Purin-6-amine,9-(2-propen-1-yl)-, with the CAS registry number 4121-39-5, is also known as 9-Prop-2-enylpurin-6-amine. This chemical's molecular formula is C₈H₉N₅ and molecular weight is 175.19. What's more, its systematic name is 9-(Prop-2-en-1-yl)-9H-purin-6-amine.

Physical properties of 9H-Purin-6-amine,9-(2-propen-1-yl)- are: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1.27; (6)ACD/BCF (pH 7.4): 1.55; (7)ACD/KOC (pH 5.5): 39; (8)ACD/KOC (pH 7.4): 47.61; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.84 Å²; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 49.16 cm³; (15)Molar Volume: 125.1 cm³; (16)Polarizability: 19.48×10^-24cm³; (17)Surface Tension: 58.9 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 188.7 °C; (20)Enthalpy of Vaporization: 63.76 kJ/mol; (21)Boiling Point: 388.4 °C at 760 mmHg; (22)Vapour Pressure: 3.06E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C=CCN1C=NC2=C1N=CN=C2N
(2)InChI: InChI=1S/C8H9N5/c1-2-3-13-5-12-6-7(9)10-4-11-8(6)13/h2,4-5H,1,3H2,(H2,9,10,11)
(3)InChIKey: BNNFYJHXSHTFOS-UHFFFAOYSA-N