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Basic Information
CAS No.: 35050-55-6
Name: tomaymycin
Molecular Structure:
Molecular Structure of 35050-55-6 (tomaymycin)
Formula: C16H20 N2 O4
Molecular Weight: 304.346
Synonyms: 5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one,2-ethylidene-1,2,3,10,11,11a-hexahydro-8-hydroxy-7,11-dimethoxy-, [11R-(2E,11a,11ab)]-; NSC 177499; Tomaymycin
Density: 1.32g/cm3
Melting Point: 145.5°C
Boiling Point: 541.2°C at 760 mmHg
Flash Point: 281.1°C
Safety: Poison by intraperitoneal, subcutaneous, and intravenous routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 71.03000
LogP: 2.03550
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    35050-55-6

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    Product Name: tomaymycin Synonyms: tomaymycin;2-Ethylidene-1,2,3,10,11,11a-hexahydro-8-hydroxy-7,11-dimethoxy-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one;(2E,11R,11aS)-2-Ethylidene-1,2,3,10,11,11a-hexahydro-8-hydroxy-7,11-dimethoxy-5H-pyrrolo[2,1-c]

    Our company engages in Electronic chemicals such as OLED，Photoresist chemical，Electrolyte additive and Intermediate Pharmaceutical production; development of noble metal catalysts,

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    good quality, competitive price, thoughtful after sale serviceAppearance:White to Off-White Solid Storage:Keep it in dry,shady and cool place Package:as your requirement Application:Pharma;Industry;Agricultural;chemical reaserch Transportation:by Sea

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Chemistry

Molecule structure of Tomaymycin (CAS NO.35050-55-6) :

IUPAC Name: (8E)-8-ethylidene-3-hydroxy-2,6-dimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one 
Molecular Weight: 304.341 g/mol
Molecular Formula: C16H20N2O4 
Density: 1.32 g/cm3 
Boiling Point: 541.2 °C at 760 mmHg 
Flash Point: 281.1 °C
Index of Refraction: 1.622
Molar Refractivity: 81.25 cm3
Molar Volume: 230.4 cm3
Polarizability: 32.21×10-24 cm3
Surface Tension: 58.4 dyne/cm 
Enthalpy of Vaporization: 84.97 kJ/mol
Vapour Pressure: 2.51E-12 mmHg at 25 °C
XLogP3-AA: 1.4
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 2
Tautomer Count: 12
Exact Mass: 304.142307
MonoIsotopic Mass: 304.142307
Topological Polar Surface Area: 71
Heavy Atom Count: 22
Complexity: 467
Canonical SMILES: CC=C1CC2C(NC3=CC(=C(C=C3C(=O)N2C1)OC)O)OC
Isomeric SMILES: C/C=C/1\CC2C(NC3=CC(=C(C=C3C(=O)N2C1)OC)O)OC
InChI: InChI=1S/C16H20N2O4/c1-4-9-5-12-15(22-3)17-11-7-13(19)14(21-2)6-10(11)16(20)18(12)8-9/h4,6-7,12,15,17,19H,5,8H2,1-3H3/b9-4+
InChIKey of Tomaymycin (CAS NO.35050-55-6) : UQVNRKBFAXNOGA-RUDMXATFSA-N

Toxicity Data With Reference

1.    

dnd-mam:lym 400 µmol/L

     BBACAQ    Biochimica et Biophysica Acta. 475 (1977),521.
2.    

ipr-mus LD50:1 mg/kg

     TOLED5    Toxicology Letters. 18 (1983),337.
3.    

scu-mus LD50:7400 µg/kg

     85GDA2    CRC Handbook of Antibiotic Compounds, Volumes 1-9. 5 (1981),186.
4.    

ivn-mus LD50:3540 µg/kg

     85GDA2    CRC Handbook of Antibiotic Compounds, Volumes 1-9. 5 (1981),186.

Safety Profile

Poison by intraperitoneal, subcutaneous, and intravenous routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Tomaymycin (CAS NO.35050-55-6) is also called NSC 177499 ; 2-Ethylidene-1,2,3,10,11,11a-hexahydro-8-hydroxy- 7,11-dimethoxy-5H-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one ; 5H-Pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 2-ethylidene-
1,2,3,10,11,11a-hexahydro-8-hydroxy-7,11-dimethoxy-, (11R-(2E,11-alpha,11a-beta))- .