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500-42-5

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Basic Information
CAS No.: 500-42-5
Name: L-Mimosine (leucenol)
Molecular Structure:
Molecular Structure of 500-42-5 (L-Mimosine (leucenol))
Formula: C9H8ClN5
Molecular Weight: 221.649
Synonyms: 1,3,5-Triazine-2,4-diamine,N-(4-chlorophenyl)- (9CI);s-Triazine, 2-amino-4-(p-chloroanilino)-(6CI,7CI,8CI);2-(p-Chloroanilino)-4-amino-s-triazine;2-Amino-4-(p-chloroanilino)-1,3,5-triazine;2-Amino-4-p-chloroanilino-s-triazine;ASA 226;Chlorazanil;Chlorazinil;Chloroazinal;Diurazine;Diurazyna;N-(p-Chlorophenyl)-2,4-diamino-s-triazine;Neo-Urofort;Neurofort;Orpizin;Triazurol;
EINECS: 207-904-6
Density: 1.483 g/cm3
Melting Point: 233-234°; mp 256-258° (Shah et al., loc. cit.)
Boiling Point: 457.2 °C at 760 mmHg
Flash Point: 230.3 °C
PSA: 76.72000
LogP: 2.50500
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Specification

The 1,3,5-Triazine-2,4-diamine,N2-(4-chlorophenyl)-, with the CAS registry number 500-42-5, is also known as (4-Amino-s-triazin-2-yl)-(4-chlorophenyl)amine. Its EINECS number is 207-904-6. This chemical's molecular formula is C9H8ClN5 and molecular weight is 221.65. What's more, its systematic name is N-(4-Chlorophenyl)-1,3,5-triazine-2,4-diamine. Its classification code is Drug / Therapeutic Agent.

Physical properties of 1,3,5-Triazine-2,4-diamine,N2-(4-chlorophenyl)- are: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 2.23; (6)ACD/BCF (pH 7.4): 2.26; (7)ACD/KOC (pH 5.5): 61.57; (8)ACD/KOC (pH 7.4): 62.46; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.15 Å2; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 59.03 cm3; (15)Molar Volume: 149.3 cm3; (16)Polarizability: 23.4×10-24cm3; (17)Surface Tension: 78.5 dyne/cm; (18)Density: 1.483 g/cm3; (19)Flash Point: 230.3 °C; (20)Enthalpy of Vaporization: 71.72 kJ/mol; (21)Boiling Point: 457.2 °C at 760 mmHg; (22)Vapour Pressure: 1.53E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1NC2=NC=NC(=N2)N)Cl
(2)InChI: InChI=1S/C9H8ClN5/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
(3)InChIKey: YRZQHIVOIFJEEE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 300mg/kg (300mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 151, Pg. 225, 1964.
rat LD50 intravenous 16mg/kg (16mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 350, 1961.
rat LDLo oral 5mg/kg (5mg/kg)   Journal of the American Chemical Society. Vol. 79, Pg. 5064, 1957.