2-(1-methyl-1H-indol-3-yl)-2-oxoacetic acid

• ChemBase ID: 136877
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: Cn1cc(c2c1cccc2)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C11H9NO3/c1-12-6-8(10(13)11(14)15)7-4-2-3-5-9(7)12/h2-6H,1H3,(H,14,15)
• InChIKey: UJQAQVXJQOQUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-indol-3-yl)-2-oxoacetic acid
• IUPAC Traditional name: (1-methylindol-3-yl)(oxo)acetic acid
• Synonyms: N-Methyl-3-indoleglyoxylic acid; N-甲基-3-吲哚乙醛酸

Database IDs

• CAS Number: 51584-18-0
• MDL Number: MFCD02683552
• PubChem SID: 162231144; 24874517
• PubChem CID: 4589028

CALCULATED PROPERTIES

• Acid pKa: 3.235131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4313531
• LogD (pH = 7.4): -1.6261386
• Log P: 1.8129256
• Molar Refractivity: 54.2389 cm^3
• Polarizability: 21.538633 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-162 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H9NO3

DETAILS

Sigma Aldrich - 525871

Packaging
5 g in glass bottle