Imidazole-4-methanol, benzoate (ester), monohydrochloride supplier

Name
1H-imidazol-5-ylmethyl benzoate hydrochloride (1:1)
EINECS
CAS No. 18429-73-7
Density
Solubility
Melting Point
Formula C₁₁H₁₁ClN₂O₂
Boiling Point 424.6 °C at 760 mmHg
Molecular Weight 238.6702
Flash Point 210.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Imidazole-4-methanol, benzoate (ester), monohydrochloride;3H-imidazol-4-ylmethyl benzoate hydrochloride;
PSA
LogP

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

Product Name

1H-imidazol-5-ylmethyl benzoate hydrochloride (1:1)

Imidazole-4-methanol, benzoate (ester), monohydrochloride Specification

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