- Imidazole-4-methanol
- Imidazole-4-methanol, benzoate (ester), monohydrochloride
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| Name |
Imidazole-4-methanol, benzoate (ester), monohydrochloride |
EINECS | N/A |
| CAS No. | 18429-73-7 | Density | N/A |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C11H11ClN2O2 | Boiling Point | 424.6 °C at 760 mmHg |
| Molecular Weight | 238.6702 | Flash Point | 210.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
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Hazard Symbols | N/A |
| Synonyms |
Imidazole-4-methanol, benzoate (ester), monohydrochloride;3H-imidazol-4-ylmethyl benzoate hydrochloride; |
Imidazole-4-methanol, benzoate (ester), monohydrochloride Specification
The IUPAC name of Imidazole-4-methanol, benzoate (ester), monohydrochloride is 1H-imidazol-5-ylmethyl benzoate hydrochloride. With the CAS registry number 18429-73-7, it is also named as Benzoic acid, imidazol-4-ylmethyl ester, hydrochloride. Its classification code is Drug / Therapeutic Agent. In addition, its molecular formula is C11H11ClN2O2 and molecular weight is 238.6702.
The other characteristics of Imidazole-4-methanol, benzoate (ester), monohydrochloride can be summarized as: (1)H-Bond Donor: 2; (2)H-Bond Acceptor: 3; (3)Rotatable Bond Count: 4; (4)Tautomer Count: 2; (5)Exact Mass: 238.050905; (6)MonoIsotopic Mass: 238.050905; (7)Topological Polar Surface Area: 55; (8)Heavy Atom Count: 16; (9)Complexity: 215; (10)Flash Point: 210.6 °C; (11)Enthalpy of Vaporization: 67.91 kJ/mol; (12)Boiling Point: 424.6 °C at 760 mmHg; (13)Vapour Pressure: 2.05E-07 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCc1cncn1)c2ccccc2.Cl
(2)InChI: InChI=1/C11H10N2O2.ClH/c14-11(9-4-2-1-3-5-9)15-7-10-6-12-8-13-10;/h1-6,8H,7H2,(H,12,13);1H
(3)InChIKey: MBSUQHJMCVLUPF-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C11H10N2O2.ClH/c14-11(9-4-2-1-3-5-9)15-7-10-6-12-8-13-10;/h1-6,8H,7H2,(H,12,13);1H
(5)Std. InChIKey: MBSUQHJMCVLUPF-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | AUTONOMIC NERVOUS SYSTEM: PARASYMPATHOLYTIC BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Pharmaceutical Chemistry Journal Vol. 2, Pg. 360, 1968 |
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