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Name	Neohetramine	EINECS	N/A
CAS No.	91-85-0	Density	1.121g/cm3
PSA	41.49000	LogP	2.05340
Solubility	5.441g/L(37.5 oC)	Melting Point	N/A
Formula	C16H22 N4 O	Boiling Point	440.6oC at 760 mmHg
Molecular Weight	286.377	Flash Point	220.3oC
Transport Information	N/A	Appearance	N/A
Safety	Poison by ingestion and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NO_x.	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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	Article Data	7

Neohetramine Chemical Properties

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

Neohetramine Uses

Neohetramine (CAS NO.91-85-0) is used as an antihistaminic (in the form of the hydrochloride).

Neohetramine 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.

Neohetramine Safety Profile

Poison by ingestion and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NO_x.

Neohetramine 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.

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