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| CAS No.: | 91-85-0 |
|---|---|
| Name: | thonzylamine |
| Molecular Structure: | |
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| Formula: | C16H22 N4 O |
| Molecular Weight: | 286.377 |
| Synonyms: | 1,2-Ethanediamine,N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyrimidinyl- (9CI); Pyrimidine,2-[[2-(dimethylamino)ethyl](p-methoxybenzyl)amino]- (7CI,8CI);2-[p-Methoxybenzyl-(2-dimethylaminoethyl)amino]pyrimidine; Neohetramine;Thonzylamine |
| Density: | 1.121g/cm3 |
| Boiling Point: | 440.6oC at 760 mmHg |
| Flash Point: | 220.3oC |
| Solubility: | 5.441g/L(37.5 oC) |
| Safety: | Poison by ingestion and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 41.49000 |
| LogP: | 2.05340 |
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- Total:35 Page 1 of 1 1
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Chemistry
Molecule structure of Neohetramine (CAS NO.91-85-0):
IUPAC Name: N-[(4-Methoxyphenyl)methyl]-N',N'-dimethyl-N-pyrimidin-2-ylethane-1,2-diamine
Molecular Weight: 286.37208 g/mol
Molecular Formula: C16H22N4O
Density: 1.121 g/cm3
Boiling Point: 440.6 °C at 760 mmHg
Flash Point: 220.3 °C
Index of Refraction: 1.584
Molar Refractivity: 85.53 cm3
Molar Volume: 255.3 cm3
Polarizability: 33.9×10-24 cm3
Surface Tension: 47.8 dyne/cm
Enthalpy of Vaporization: 69.78 kJ/mol
Vapour Pressure: 5.8E-08 mmHg at 25 °C
XLogP3: 2.6
H-Bond Acceptor: 5
Rotatable Bond Count: 7
Exact Mass: 286.179361
MonoIsotopic Mass: 286.179361
Topological Polar Surface Area: 41.5
Heavy Atom Count: 21
Complexity: 274
Canonical SMILES: CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2
InChI: InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
InChIKey: GULNIHOSWFYMRN-UHFFFAOYSA-N
EINECS: 202-103-8
Uses
Neohetramine (CAS NO.91-85-0) is used as an antihistaminic (in the form of the hydrochloride).
Toxicity Data With Reference
| 1. | orl-wmn TDLo:2 mg/kg | JOALAS Journal of Allergy, Including Allergy Abstracts. 19 (1948),313. | ||
| 2. | orl-mus LD50:245 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 66 (1947),512. | ||
| 3. | ipr-mus LD50:119 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 66 (1947),512. | ||
| 4. | orl-gpg LD50:493 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 66 (1947),512. |
Safety Profile
Poison by ingestion and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Specification
Neohetramine (CAS NO.91-85-0) is also named as 2-((2-(Dimethylamino)ethyl)(p-methoxybenzyl)amino)pyrimidine ; 4-25-00-02087 (Beilstein Handbook Reference) ; BRN 0284655 ; Ethylenediamine, N-(p-methoxybenzyl)-N',N'-dimethyl-N-2-
pyrimidinyl- ; N,N-Dimethyl-N'-(p-methoxybenzyl)-N'-(2-pyrimidyl)ethylenediamine ; NCI-C60708 ; Thonzylamine ; Thonzylaminum ; Thonzylaminum [INN-Latin] ; Toncilaminio ; Toncilaminio [INN-Spanish] ; Tonzilamina ; Tonzilamina [DCIT] ; Tonzilamine ; UNII-R79646H5Z8 . Neohetramine (CAS NO.91-85-0) is an oily liquid. Neohetramine neutralizes acids in exothermic reactions to form salts plus water. It may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides. Neohetramine is toxic and hazardous decomposition products.