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Deisovalerylblastmycin
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Name

Deisovalerylblastmycin

 EINECS N/A
CAS No. 60504-95-2 Density 1.32g/cm3
PSA 158.24000 LogP 2.32750
Solubility N/A Melting Point 187°C
Formula C21H28N2O8 Boiling Point 747.2°Cat760mmHg
Molecular Weight 436.51 Flash Point 405.7°C
Transport Information N/A Appearance N/A
Safety Poison by intraperitoneal and intravenous routes. When heated to decomposition it emits toxic fumes of NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 60504-95-2 (N-[(3S,4R,7R,8R,9S)-4,9-Dimethyl-2,6-dioxo-7-butyl-8-hydroxy-1,5-dioxonane-3-yl]-3-(formylamino)-2-hydroxybenzamide) Hazard Symbols N/A
Synonyms

Atrazine-desisopropyl;Atrazine-desisopropyl solution;deisovalerylblastmycin;deisovalerylblastomycin;deethyl simazine;2-Amino-4-chloro-6-ethylamino-s-triazine;desethyl simazine;Deisopropylatrazine;6-Deisopropylatrazine;6-chloro-N2-ethyl-1,3,5-triazine-2,4-diamine;

Article Data 1

Deisovalerylblastmycin Chemical Properties

Molecule structure of Deisovalerylblastmycin (CAS NO.60504-95-2):

IUPAC Name: N-[(2R,3S,6S,7R,8R)-8-Butyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide 
Molecular Weight: 436.45562 g/mol
Molecular Formula: C21H28N2O8 
Density: 1.32 g/cm3 
Boiling Point: 747.2 °C at 760 mmHg 
Flash Point: 405.7 °C
Index of Refraction: 1.575
Molar Refractivity: 108.59 cm3
Molar Volume: 328.4 cm3
Polarizability: 43.04×10-24 cm3
Surface Tension: 60.7 dyne/cm 
Enthalpy of Vaporization: 114.31 kJ/mol
Vapour Pressure: 1.89E-23 mmHg at 25 °C
XLogP3-AA: 2.4
H-Bond Donor: 4
H-Bond Acceptor: 8
Rotatable Bond Count: 6
Tautomer Count: 124
Exact Mass: 436.184566
MonoIsotopic Mass: 436.184566
Topological Polar Surface Area: 151
Heavy Atom Count: 31
Complexity: 657
Defined Atom StereoCenter Count: 5
Canonical SMILES: CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)O
Isomeric SMILES: CCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C=CC=C2)
NC=O)O)C)O
InChI: InChI=1S/C21H28N2O8/c1-4-5-7-14-17(25)12(3)31-21(29)16(11(2)30-20(14)28)23-19(27)13-8-6-9-15(18(13)26)22-10-24/h6,8-12,14,16-17,25-26H,4-5,7H2,1-3H3,(H,22,24)(H,23,27)/t11-,12+,14-,16+,17+/m1/s1
InChIKey of Deisovalerylblastmycin (CAS NO.60504-95-2): RQVHZRRXZBBXMY-ZMNIPVBYSA-N
Classification Code: Drug / Therapeutic Agent

Deisovalerylblastmycin Toxicity Data With Reference

1.    

ipr-mus LD50:25 mg/kg

     JANTAJ    Journal of Antibiotics. 29 (1976),804.
2.    

ivn-mus LD50:15 mg/kg

     JANTAJ    Journal of Antibiotics. 29 (1976),804.

Deisovalerylblastmycin Safety Profile

Poison by intraperitoneal and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.

Deisovalerylblastmycin Specification

 Deisovalerylblastmycin (CAS NO.60504-95-2) is also named as Blastmycin, deisovalery- ; N-(7-Butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-formamidosalicylamide ; Benzamide, N-(7-butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-(formylamino)-2-hydroxy-, (3S-(3R*,4S*,7S*,8S*,9R*))- ; Salicylamide, N-(7-butyl-4,9-dimethyl-2,6-dioxo-8-hydroxy-1,5-dioxonan-3-yl)-3-formamido- .

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