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| CAS No.: | 698-28-2 |
|---|---|
| Name: | 5-Pyrimidinemethanol, 2,4-dimethyl- (7CI,8CI,9CI) |
| Molecular Structure: | |
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| Formula: | C7H10N2O |
| Molecular Weight: | 138.169 |
| Synonyms: | 2,4-Dimethyl-5-hydroxymethylpyrimidine;DHMP;NSC 165369;(2,4-dimethylpyrimidin-5-yl)methanol;5-pyrimidinemethanol, 2,4-dimethyl-;(2,4-dimethylpyrimidin-5-yl)methanol; |
| Density: | 1.13 g/cm3 |
| Melting Point: | 59.5-61.0 °C |
| Boiling Point: | 257.3 °C at 760 mmHg |
| Flash Point: | 109.4 °C |
| PSA: | 46.01000 |
| LogP: | 0.58570 |
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- Total:14 Page 1 of 1 1
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Specification
The 5-Pyrimidinemethanol,2,4-dimethyl-, with the CAS registry number 698-28-2, has the systematic name and IUPAC name of (2,4-dimethylpyrimidin-5-yl)methanol. It belongs to the following product categories: Hydroxymethyl's; Pyrazines, Pyrimidines & Pyridazines; Pyrazines, Pyrimidines & Pyridazines. And the molecular formula of the chemical is C7H10N2O.
The characteristics of 5-Pyrimidinemethanol,2,4-dimethyl- are as followings: (1)ACD/LogP: -0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.77; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.03; (8)ACD/KOC (pH 7.4): 9.04; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.01 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 38.53 cm3; (15)Molar Volume: 122.2 cm3; (16)Polarizability: 15.27×10-24cm3; (17)Surface Tension: 49.5 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 109.4 °C; (20)Enthalpy of Vaporization: 52.28 kJ/mol; (21)Boiling Point: 257.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00754 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c(c(cnc1C)CO)C
(2)InChI: InChI=1/C7H10N2O/c1-5-7(4-10)3-8-6(2)9-5/h3,10H,4H2,1-2H3
(3)InChIKey: CLKRHIBHXHFDSI-UHFFFAOYAU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 3mg/kg (3mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Medicinal Chemistry. Vol. 8, Pg. 750, 1965. |