-
Name
tomaymycin
- EINECS
- CAS No. 35050-55-6
- Density 1.32g/cm3
- Solubility
- Melting Point 145.5°C
- Formula C16H20 N2 O4
- Boiling Point 541.2°C at 760 mmHg
- Molecular Weight 304.346
- Flash Point 281.1°C
- Transport Information
- Appearance
- Safety Poison by intraperitoneal, subcutaneous, and intravenous routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- 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
- PSA 71.03000
- LogP 2.03550
Tomaymycin Chemical Properties
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
Tomaymycin 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. |
Tomaymycin Safety Profile
Poison by intraperitoneal, subcutaneous, and intravenous routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Tomaymycin 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))- .
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