1-methyl-1H-imidazole-2-carboxylic acid

• ChemBase ID: 74799
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: n1(ccnc1C(=O)O)C
• Canonical SMILES: OC(=O)c1nccn1C
• InChI: InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)
• InChIKey: WLDPWZQYAVZTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-2-carboxylic acid
• IUPAC Traditional name: 1-methylimidazole-2-carboxylic acid
• Synonyms: 1-Methyl-1H-imidazole-2-carboxylic acid; 1-Methyl-1H-imidazole-2-carboxylic acid; 1-Methyl-1H-2-imidazolecarboxylic Acid; 1-Methylimidazole-2-carboxylic Acid; 1-Methylimidazole-2-carboxylic acid hydrate; 1-甲基-1H-咪唑-2-羧酸; 1-甲基咪唑-2-羧酸水合物

Database IDs

• CAS Number: 20485-43-2
• MDL Number: MFCD01863421
• PubChem SID: 162039717
• PubChem CID: 557678

CALCULATED PROPERTIES

• Acid pKa: -0.43741867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2155033
• LogD (pH = 7.4): -1.9650394
• Log P: -1.188301
• Molar Refractivity: 30.6429 cm^3
• Polarizability: 11.344276 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 104 °C (dec.); 114-115°C; 116-118°C; 94-98°C
• Hydrophobicity(logP): 0.524

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Hygroscopic; Irritant; Temperature Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 90+%; 95%; 95+%; 97%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

Sigma Aldrich - 576220

Packaging
1 g in glass bottle

Toronto Research Chemicals - M313000

It is useful for solid phase synthesis of polyamides containing imidazole.