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53484-17-6

53484-17-6 Structure

53484-17-6 Structure
IdentificationBack Directory
[Name]

1-Methyl-1H-benzimidazole-5-carboxylic acid
[CAS]

53484-17-6
[Synonyms]

5-Carboxy-1-methyl-1H-benzimidazole
1-Methylbenzodiazole-5-carboxylic acid
1-methylbenzimidazole-5-carboxylic acid
1-Methyl-1H-benzimidazole-5-carboxylicacid97%
1H-Benzimidazole-5-carboxylic acid, 1-methyl-
1-methyl-1H-benzo[d]imidazol-5-carboxylic acid
1-Methyl-1H-benzimidazole-5-carboxylic acid 97%
1-methyl-1H-benzo[d]imidazole-5-carboxylic acid
1-Methyl-1H-1,3-benzimidazole-5-carboxylic acid
1H-Benzimidazole-5-carboxylicacid,1-methyl-(9CI)
[Molecular Formula]

C9H8N2O2
[MDL Number]

MFCD06809665
[MOL File]

53484-17-6.mol
[Molecular Weight]

176.18
Chemical PropertiesBack Directory
[Melting point ]

>300(dec.)
[Boiling point ]

411.1±37.0 °C(Predicted)
[density ]

1.35±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

2.92±0.30(Predicted)
[Appearance]

Light brown to gray Solid
[InChI]

InChI=1S/C9H8N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5H,1H3,(H,12,13)
[InChIKey]

KAJLCBKTWRUQOI-UHFFFAOYSA-N
[SMILES]

C1N(C)C2=CC=C(C(O)=O)C=C2N=1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P261-P280-P305+P351+P338
[Hazard Note ]

Harmful
[HazardClass ]

IRRITANT
[HS Code ]

2933998090
Spectrum DetailBack Directory
[Spectrum Detail]

1-Methyl-1H-benzimidazole-5-carboxylic acid(53484-17-6)1HNMR
Hazard InformationBack Directory
[Synthesis]

Formic acid

64-18-6

3-AMINO-4-METHYLAMINO-BENZOIC ACID

66315-15-9

1-Methyl-1H-benzimidazole-5-carboxylic acid

53484-17-6

Step 3: 3-amino-4-(methylamino)benzoic acid (280,678 mg, 4.1 mmol) was dissolved in 50% formic acid aqueous solution (anhydrous solvent was used if the protoate was used), and the reaction was stirred at 85°C for 13 hours. After completion of the reaction, the reaction solution was concentrated, the residue was redissolved in water and freeze-dried to obtain 1-methyl-1H-benzo[d]imidazole-5-carboxylic acid (281,712 mg, 99% yield). The product was characterized as follows: 1H NMR (400.2 MHz, DMSO) δ (ppm): 12.9 (br s, 1H), 8.80 (s, 1H), 8.26 (d, J = 1.6 Hz, 1H), 7.96 (dd, J = 1.6, 8.6 Hz, 1H), 7.79 (d, J = 8.6 Hz, 1H), 3.95 (s, 3H). 3H). MS: calculated value 176.2; measured value 177.1 (M + H).

[References]

[1] Patent: WO2005/30704, 2005, A1. Location in patent: Page/Page column 244-245
[2] Patent: WO2013/97773, 2013, A1. Location in patent: Paragraph 0293
[3] Patent: WO2004/26829, 2004, A2. Location in patent: Page/Page column 77
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