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Methylimidazoleacetic acid
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Name

Methylimidazoleacetic acid

 EINECS N/A
CAS No. 2625-49-2 Density 1.27 g/cm3
PSA 55.12000 LogP 0.04720
Solubility N/A Melting Point 187-189 °C
Formula C6H8N2O2 Boiling Point 384.4 °C at 760mmHg
Molecular Weight 140.142 Flash Point 186.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 2625-49-2 ((1-METHYL-1H-IMIDAZOL-4-YL)-ACETIC ACID) Hazard Symbols N/A
Synonyms

Imidazole-4-aceticacid, 1-methyl- (6CI,7CI,8CI);(1-Methyl-1H-imidazol-4-yl)acetic acid;(1-Methylimidazol-4-yl)acetic acid;1-Methylimidazole-4-acetic acid;1-Methylimidazoleacetic acid;N-Methylimidazole-4-acetic acid;N-Methylimidazoleacetic acid;NSC 66355;

 

Methylimidazoleacetic acid Synthetic route

<1-methyl-imidazolyl-(4)>-acetic acid nitrile

<1-methyl-imidazolyl-(4)>-acetic acid nitrile

2625-49-2

1-methyl-4-imidazoleacetic acid

Conditions
ConditionsYield
With sodium hydroxide
2625-49-2

1-methyl-4-imidazoleacetic acid

2-Amino-5-(4-methyl-phenyl)-thiophene-3-carboxylic Acid Amide

C18H16N4OS

Conditions
ConditionsYield
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In chloroform at 120℃; Microwave irradiation;92%

4-cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide trifluoroacetic acid salt

2625-49-2

1-methyl-4-imidazoleacetic acid

4-cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-{1-[2-(1-methyl-1H-imidazol-4-yl)acetyl]piperidin-4-yl}phenyl)amide trifluoroacetic acid salt

Conditions
ConditionsYield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 25℃; for 10h;66%
871235-34-6

4-(2,4-dichloro-benzyloxy)-2-piperazin-1-yl-pyrimidine

2625-49-2

1-methyl-4-imidazoleacetic acid

1-{4-[4-(2,4-dichloro-benzyloxy)-pyrimidin-2-yl]-piperazin-1-yl}-2-(1-methyl-1H-imidazol-4-yl)-ethanone

Conditions
ConditionsYield
With 1-hydroxy-7-aza-benzotriazole; diisopropyl-carbodiimide In dichloromethane; N,N-dimethyl-formamide
2625-49-2

1-methyl-4-imidazoleacetic acid

79-37-8

oxalyl dichloride

(4-Ethynyl-2-phenylbenzoyl)methionine methyl ester

{4-[4-(1-Methylimidazol-4-yl)-3-keto-1-butynyl]-2-phenylbenzoyl}-methionine methyl ester

Conditions
ConditionsYield
With triethylamine; copper(I) iodide In dichloromethane; N,N-dimethyl-formamide
With triethylamine; copper(I) iodide In dichioromethane; dichloromethane; N,N-dimethyl-formamide
2625-49-2

1-methyl-4-imidazoleacetic acid

6918-93-0

4-amino-3-benzoyl-benzonitrile

1024606-40-3

C20H13ClN4

Conditions
ConditionsYield
With trichlorophosphate at 105℃;
2625-49-2

1-methyl-4-imidazoleacetic acid

1222196-35-1

(S)-2-amino-3-benzyloxy-N-(4-phenoxyphenyl)propanamide

1221879-24-8

(S)-3-(benzyloxy)-2-(2-(1-methyl-1H-imidazol-4-yl)-acetamido)-N-(4-phenoxyphenyl)propanamide

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃;

(2S,2'S)-tert-butyl 2,2'-N,N'-(4,4'-((E)-ethene-1,2-diyl)bis(4,1-phenylene))bis(azanediyl)bis(oxomethylene)dipyrrolidine-1-carboxylate

2625-49-2

1-methyl-4-imidazoleacetic acid

C36H40N8O4

Conditions
ConditionsYield
Stage #1: (2S,2'S)-tert-butyl 2,2'-N,N'-(4,4'-((E)-ethene-1,2-diyl)bis(4,1-phenylene))bis(azanediyl)bis(oxomethylene)dipyrrolidine-1-carboxylate With hydrogenchloride In 1,4-dioxane; methanol at 0 - 20℃;
Stage #2: 1-methyl-4-imidazoleacetic acid With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃;
2625-49-2

1-methyl-4-imidazoleacetic acid

60-33-3

linoleic acid

491-19-0, 3169-91-3, 3169-92-4, 3999-31-3, 39798-06-6, 39999-42-3, 41935-96-0, 41936-38-3, 51607-76-2, 51607-78-4, 53448-53-6, 58716-62-4, 106248-68-4, 106707-70-4, 120442-63-9

(±)-1,4-anhydroxylitol

C47H76N2O7

Conditions
ConditionsYield
Stage #1: 1-methyl-4-imidazoleacetic acid; (±)-1,4-anhydroxylitol With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 4h; Inert atmosphere;
Stage #2: linoleic acid With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 16h; Inert atmosphere;

Methylimidazoleacetic acid Specification

The Methylimidazoleacetic acid is an organic compound with the formula C6H8N2O2. The IUPAC name of this chemical is 2-(1-methylimidazol-4-yl)acetic acid. With the CAS registry number 2625-49-2, it is also named as 1H-Imidazole-4-acetic acid, 1-methyl-. In addition, it is end product of histamine metabolism.

The other characteristics of Methylimidazoleacetic acid can be summarized as: (1)ACD/LogP: -0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.3; (4)ACD/LogD (pH 7.4): -3.69; (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; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 36.17 cm3; (14)Molar Volume: 109.6 cm3; (15)Polarizability: 14.33×10-24 cm3; (16)Surface Tension: 48.2 dyne/cm; (17)Enthalpy of Vaporization: 66.78 kJ/mol; (18)Vapour Pressure: 1.35E-06 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 140.058578; (21)MonoIsotopic Mass: 140.058578; (22)Topological Polar Surface Area: 55.1; (23)Heavy Atom Count: 10; (24)Complexity: 138.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(O)Cc1ncn(c1)C
2. InChI:InChI=1/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10) 
3. InChIKey:ZHCKPJGJQOPTLB-UHFFFAOYAW
4. Std. InChI:InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
5. Std. InChIKey:ZHCKPJGJQOPTLB-UHFFFAOYSA-N

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