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CAS 62493-39-4 formule chimique, CAS 62493-39-4 MSDS, CAS 62493-39-4 Produits chimique

CAS Number 62493-39-4
nom chimique Hordenine
formula C10H15NO
construction
synonymes p-(2-Dimethylaminoethyl)phenol;3595-05-9;622-64-0;6027-23-2;4-(2-(Dimethylamino)ethyl)phenol sulfate (1:1) (salt) dihydrate;Phenol, 4-(2-(dimethylamino)ethyl)-, sulfate (1:1) (salt), dihydrate;
propriétés

CAS Number 62493-39-4 propriétés (MSDS)

Specification

The Hordenine, with the cas registry number 62493-39-4, has the systematic name of 4-[2-(dimethylamino)ethyl]phenol. Its product category belongs to Plant Biotechnology, and the molecular formula of the chemical is C10H15NO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.64; (4)ACD/LogD (pH 7.4): -0.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.35; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 50.67 cm3; (15)Molar Volume: 160.9 cm3; (16)Polarizability: 20.08×10-24cm3; (17)Surface Tension: 39.7 dyne/cm; (18)Density: 1.026 g/cm3; (19)Flash Point: 123.5 °C; (20)Enthalpy of Vaporization: 52.89 kJ/mol; (21)Boiling Point: 270.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00417 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc1ccc(cc1)CCN(C)C
(2)InChI: InChI=1/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
(3)InChIKey: KUBCEEMXQZUPDQ-UHFFFAOYAA 

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 299mg/kg (299mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 97, Pg. 1117, 1977.
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