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| CAS No.: | 62493-39-4 |
|---|---|
| Name: | Hordenine |
| Molecular Structure: | |
 |
|
| Formula: | C10H15NO |
| Molecular Weight: | 165.23 |
| Synonyms: | 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; |
| EINECS: | 208-710-4 |
| Density: | 1.026 g/cm3 |
| Boiling Point: | 270.2 °C at 760 mmHg |
| Flash Point: | 123.5 °C |
| PSA: | 106.45000 |
| LogP: | 1.92430 |
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- Total:33 Page 1 of 1 1
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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. Link to PubMed |