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| CAS No.: | 5863-35-4 |
|---|---|
| Name: | Nitromifene |
| Molecular Structure: | |
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|
|
| Formula: | C27H28N2O4•C6H8O7 |
| Molecular Weight: | 636.71 |
| Synonyms: | Parke davis CI-628;CI-628 citrate;Nitromifene citrate (USAN);CI-628; |
| Density: | 1.183g/cm3 |
| Boiling Point: | 576.7°Cat760mmHg |
| Flash Point: | 302.6°C |
| Safety: | Moderately toxic by ingestion. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 199.65000 |
| LogP: | 4.57570 |
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Chemistry
Product Name: Nitromifene citrate (CAS NO.5863-35-4)
Molecular Formula: C27H28N2O4•C6H8O7
Molecular Weight: 636.71g/mol
Mol File: 5863-35-4.mol
Boiling point: 576.7 °C at 760 mmHg
Flash Point: 302.6 °C
Density: 1.183 g/cm3
Surface Tension: 47.3 dyne/cm
Enthalpy of Vaporization: 86.35 kJ/mol
Vapour Pressure: 2.66E-13 mmHg at 25°C
H-Bond Donor: 4
H-Bond Acceptor: 12
Structure Descriptors of Nitromifene citrate (CAS NO.5863-35-4):
IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid ; 1-[2-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine
Canonical SMILES: COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Isomeric SMILES: COC1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\[N+](=O)[O-])/C3=CC=C(C=C3)
OCCN4CCCC4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI: InChI=1S/C27H28N2O4.C6H8O7/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,7-16H,5-6,17-20H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b27-26+;
InChIKey: LHAPNDAERSFWSC-JGUILPGDSA-N
Toxicity Data With Reference
| 1. | orl-dog TDLo:3750 µg/kg (female 1-15D post):REP | TJADAB Teratology, A Journal of Abnormal Development. 7 (1973),199. | ||
| 2. | orl-dog TDLo:3750 µg/kg (female 1-15D post):TER | TJADAB Teratology, A Journal of Abnormal Development. 7 (1973),199. | ||
| 3. | orl-rat LD50:1778 mg/kg | NATUAS Nature. 211 (1966),538. | ||
| 4. | orl-mus LD50:832 mg/kg | NATUAS Nature. 211 (1966),538. |
Safety Profile
Moderately toxic by ingestion. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Specification
Nitromifene citrate , its CAS NO. is 5863-35-4, the synonyms are 1-(2-(p-(alpha-(p-Methoxyphenyl)-beta-
nitrostyryl)phenoxy)ethyl) pyrrolidine monocitrate ; 1-(2-(p-(alpha-(p-Methoxyphenyl)-beta-nitrostyryl)phenoxy)ethyl)pyrrolidine, monocitrate ; AI3-52826 ; CI-628 ; CI-628 citrate ; CN-55945-27 ; NSC 110407 ; Nitromifene citrate ; Parke davis CI-628 ; Pyrrolidine, 1-(2-(4-(1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl)phenoxy)ethyl)-, 2-hydroxy-1,2,3-
propanetricarboxylate (1:1) ; UNII-TN5UQ266RA .