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516-21-2

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Basic Information
CAS No.: 516-21-2
Name: Cycloguanil
Molecular Structure:
Molecular Structure of 516-21-2 (Cycloguanil)
Formula: C11H14 Cl N5
Molecular Weight: 251.719
Synonyms: s-Triazine,4,6-diamino-1-(p-chlorophenyl)-1,2-dihydro-2,2-dimethyl- (6CI,8CI); 1-(4-Chlorophenyl)-4,6-diamino-1,2-dihydro-2,2-dimethyl-1,3,5-triazine;1-(p-Chlorophenyl)-1,2-dihydro-2,2-dimethyl-4,6-diamino-s-triazine;4,6-Diamino-1-(p-chlorophenyl)-1,2-dihydro-2,2-dimethyl-s-triazine; Chlorazin;Chlorazine; Chlorguanide triazine; Cycloguanil; Cycloguanyl; D 20; M 10580;TCl; WR 5473
Density: 1.4g/cm3
Melting Point: 146°
Boiling Point: 400.7°Cat760mmHg
Flash Point: 196.1°C
Safety: Poison by intraperitoneal route. An experimental teratogen. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 75.00000
LogP: 2.86690
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Chemistry

Molecule structure of Cycloguanyl (CAS NO.516-21-2):

IUPAC Name: 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine 
Molecular Weight: 251.71536 g/mol
Molecular Formula: C11H14ClN5 
Density: 1.4 g/cm3 
Boiling Point: 400.7 °C at 760 mmHg 
Flash Point: 196.1 °C
Index of Refraction: 1.667
Molar Refractivity: 66.79 cm3
Molar Volume: 179.4 cm3
Polarizability: 26.48×10-24 cm3
Surface Tension: 53.8 dyne/cm 
Enthalpy of Vaporization: 65.16 kJ/mol
Vapour Pressure: 1.25E-06 mmHg at 25 °C
XLogP3: 1
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 1
Tautomer Count: 5
Exact Mass: 251.093773
MonoIsotopic Mass: 251.093773
Topological Polar Surface Area: 80
Heavy Atom Count: 17
Complexity: 355
Canonical SMILES: CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C
InChI: InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
InChIKey of Cycloguanyl (CAS NO.516-21-2): QMNFFXRFOJIOKZ-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-omi 100 µg/plate AACHAX 12,84,77
2.    

ipr-rat LD50:98 mg/kg

     DIPHAH    Dissertationes Pharmaceuticae. 10 (1958),81.

Safety Profile

Poison by intraperitoneal route. An experimental teratogen. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Cycloguanyl (CAS NO.516-21-2) is also called 1-(p-Chlorophenyl)-4,6-diamino-2,2-dimethyl-1,2-dihydro-s-triazine ; 1-p-Chlorophenyl-1,2-dihydro-2,2-dimethyl-4,6-diamino-s-triazine ; 4-26-00-01176 (Beilstein Handbook Reference) ; 4-Amino-6-p-chloroanilino-1,2-dwuhydro-2,2-dwumethylo-1,3,5-trojazyna ; 4-Amino-6-p-chloroanilino-1,2-dwuhydro-2,2-dwumethylo-1,3,5-trojazyna [Polish] ; BRN 0229760 ; CGT ; Chlorguanide triazine ; Cycloguanil ; Cycloguanilum ; UNII-26RM326WVN ; WR 5473 .