2-(1H-indol-3-yl)(1-14C)acetic acid

• ChemBase ID: 131178
• Molecular Formular: C10H9NO2
• Molecular Mass: 177.17650199
• Monoisotopic Mass: 177.06657052
• SMILES: c1ccc2c(c1)c(c[nH]2)C[14C](=O)O
• Canonical SMILES: O[14C](=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/i10+2
• InChIKey: SEOVTRFCIGRIMH-HRVHXUPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)(1-^1^4C)acetic acid
• IUPAC Traditional name: 1H-indol-3-yl(^1^4C)acetic acid
• Synonyms: Indole-3-acetic acid-carboxy-14C

Database IDs

• CAS Number: 4384-79-6
• MDL Number: MFCD00079389
• PubChem SID: 162225456; 24896135
• PubChem CID: 12196823

CALCULATED PROPERTIES

• Acid pKa: 4.6618505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.81362313
• LogD (pH = 7.4): -0.96409625
• Log P: 1.7097561
• Molar Refractivity: 48.4521 cm^3
• Polarizability: 19.722364 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: aqueous ethanol solution
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); R
• UN Number: 2910
• German water hazard class: 1
• Hazard Class: 7
• Risk Statements: 11
• Safety Statements: 7-16
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-15 mCi per mmol

DETAILS

Sigma Aldrich - I8262

包装
sealed ampule
Physical form
Acetone: ethanol (1:9) solution