2-(1H-indol-3-yl)(2H2)acetic acid

• ChemBase ID: 148506
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(c1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=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)
• InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)(^2H₂)acetic acid
• IUPAC Traditional name: 1H-indol-3-yl(^2H₂)acetic acid
• Synonyms: Indole-3-acetic-2,2-d2 acid; 吲哚-3-乙酸-2,2-d2

Database IDs

• CAS Number: 24420-86-8
• MDL Number: MFCD01075447
• PubChem SID: 162242681; 24872781
• PubChem CID: 16213582

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: 19.723711 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-169 °C(lit.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 177.15 by atom % calculation
• Empirical Formula (Hill Notation): C10D2H7NO2

DETAILS

Sigma Aldrich - 492817

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.