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60560-22-7

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Basic Information
CAS No.: 60560-22-7
Name: 2-Cyano-1-cyclopentyl-3-(3-pyridyl)guanidine
Molecular Structure:
Molecular Structure of 60560-22-7 (2-Cyano-1-cyclopentyl-3-(3-pyridyl)guanidine)
Formula: C12H15N5
Molecular Weight: 229.285
Synonyms: 2-Cyano-1-cyclopentyl-3-(3-pyridyl)guanidine;
Density: 1.24 g/cm3
Boiling Point: 377 °C at 760 mmHg
Flash Point: 181.8 °C
PSA: 73.10000
LogP: 2.32668
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    2-CYANO-1-CYCLOPENTYL-3-(PYRIDIN-3-YL)GUANIDINEAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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  • 2-Cyano-1-cyclopentyl-3-(3-pyridyl)guanidine

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Specification

The Guanidine, N-cyano-N'-cyclopentyl-N''-3-pyridinyl-, with the CAS registry number 60560-22-7, is also known as 2-Cyano-1-cyclopentyl-3-(3-pyridyl)guanidine. This chemical's molecular formula is C12H15N5 and molecular weight is 229.281. What's more, its IUPAC name is 1-Cyano-2-cyclopentyl-3-pyridin-3-ylguanidine. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Guanidine, N-cyano-N'-cyclopentyl-N''-3-pyridinyl- are: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 4.5; (6)ACD/BCF (pH 7.4): 5.47; (7)ACD/KOC (pH 5.5): 96.59; (8)ACD/KOC (pH 7.4): 117.3; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.52 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 66.88 cm3; (15)Molar Volume: 184.4 cm3; (16)Polarizability: 26.51×10-24 cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 181.8 °C; (20)Enthalpy of Vaporization: 62.47 kJ/mol; (21)Boiling Point: 377 °C at 760 mmHg; (22)Vapour Pressure: 6.97E-06 mmHg at 25 °C.

You can still convert the following datas into molecularstructure:
(1) SMILES: N#CNC(=N/C1CCCC1)\Nc2cccnc2
(2) InChI: InChI=1/C12H15N5/c13-9-15-12(16-10-4-1-2-5-10)17-11-6-3-7-14-8-11/h3,6-8,10H,1-2,4-5H2,(H2,15,16,17)
(3) InChIKey: UVQIHZIOZJMHRT-UHFFFAOYAN

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1gm/kg (1000mg/kg) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION Journal of Medicinal Chemistry. Vol. 21, Pg. 773, 1978.