3-(1H-indol-3-yl)-2-oxopropanoic acid

• ChemBase ID: 81947
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: [nH]1cc(c2ccccc12)CC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
• InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-oxopropanoic acid
• IUPAC Traditional name: 1H-indole-3-proponoic acid; 3-(indol-3-yl)pyruvic acid
• Synonyms: 3-(1H-indol-3-yl)-2-oxopropanoic acid; 3-[3-Indolyl]-2-oxopropanoic acid; INDOLE-3-PYRUVIC ACID; Indole-3-pyruvic acid; 3-(3-Indolyl)-2-oxopropanoic acid; 3-Indolylpyruvic acid; 3-(3-吲哚基)-2-氧代丙酸; 3-吲哚丙酮酸; 吲哚-3-丙酮酸

Database IDs

• CAS Number: 392-12-1
• EC Number: 206-874-1
• MDL Number: MFCD00005640
• Beilstein Number: 172966
• PubChem SID: 24880669; 24896073; 24896106; 162069066
• PubChem CID: 803

CALCULATED PROPERTIES

• Acid pKa: 3.4941092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0016193931
• LogD (pH = 7.4): -1.3781663
• Log P: 1.9989758
• Molar Refractivity: 53.7981 cm^3
• Polarizability: 21.631517 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow
• Melting Point: ~215 °C (dec.); 215 °C (dec.)(lit.); 215°C

Safety Information

• RTECS: NM1880000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (TLC); 95+%; 97%; 98%
• Ignition Residue: ≤0.1%
• Empirical Formula (Hill Notation): C11H9NO3

DETAILS

MP Biomedicals - 05211185

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I7017

Linkage
色氨酸的 α-酮类似物
包装
1, 5 g in poly bottle