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

• ChemBase ID: 17471
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c12c(ccn1CC(=O)O)cccc2
• Canonical SMILES: OC(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C10H9NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-6H,7H2,(H,12,13)
• InChIKey: WQJFIWXYPKYBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)acetic acid
• IUPAC Traditional name: indol-1-ylacetic acid
• Synonyms: Indol-1-yl-acetic acid; 2-(1H-indol-1-yl)acetic acid; INDOLE-N-ACETIC ACID; 1H-indol-1-ylacetic acid

Database IDs

• CAS Number: 24297-59-4
• MDL Number: MFCD00047262
• PubChem SID: 160980778
• PubChem CID: 90448

CALCULATED PROPERTIES

• Acid pKa: 4.4730983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7091137
• LogD (pH = 7.4): -1.0569394
• Log P: 1.7736672
• Molar Refractivity: 48.1258 cm^3
• Polarizability: 19.723803 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Partition Coefficient: 2.17
• Hydrophobicity(logP): 1.98

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

MP Biomedicals - 05213636

MP Biomedicals Rare Chemical collection