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295-64-7

Basic Information
CAS No.: 295-64-7
Name: 1,4,7,10,13-Pentaazacyclopentadecane
Article Data: 9
Molecular Structure:
Molecular Structure of 295-64-7 (1,4,7,10,13-Pentaazacyclopentadecane)
Formula: C10H25N5
Molecular Weight: 215.342
Synonyms: Pentacyclen;
Density: 0.874 g/cm3
Melting Point: 100-102℃
Boiling Point: 342.6 °C at 760 mmHg
Flash Point: 167.8 °C
PSA: 60.15000
LogP: -0.40800
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Specification

The 1,4,7,10,13-Pentaazacyclopentadecane, with the CAS registry number 295-64-7, is also known as BRN 1210461. This chemical's molecular formula is C10H25N5 and molecular weight is 215.339. Its IUPAC name is called 1,4,7,10,13-pentazacyclopentadecane. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties of 1,4,7,10,13-Pentaazacyclopentadecane: (1)ACD/LogP: -2.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -7.83; (4)ACD/LogD (pH 7.4): -7.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)Index of Refraction: 1.424; (12)Molar Refractivity: 62.85 cm3; (13)Molar Volume: 246.2 cm3; (14)Surface Tension: 27.6 dyne/cm; (15)Density: 0.874 g/cm3; (16)Flash Point: 167.8 °C; (17)Enthalpy of Vaporization: 58.63 kJ/mol; (18)Boiling Point: 342.6 °C at 760 mmHg; (19)Vapour Pressure: 7.46E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CNCCNCCNCCNCCN1
(2)InChI: InChI=1S/C10H25N5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h11-15H,1-10H2
(3)InChIKey: KDCBVVQAMMXRFB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 300mg/kg (300mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 19, Pg. 425, 1984.