1H-indole-3-carboxylic acid

• ChemBase ID: 13654
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1ccc2c(c1)[nH]cc2C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
• InChIKey: KMAKOBLIOCQGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-3-carboxylic acid
• IUPAC Traditional name: indole-3-carboxylic acid; indole - 3 carboxylic acid
• Synonyms: 1H-indole-3-carboxylic acid; β-Indolylcarboxylic acid; 3-Carboxyindole; 3-Indole formic acid; 3-Indolylcarboxylic acid; Indole-β-carboxylic acid; Indole-3-carboxylic acid; Indole-3-carboxylic acid; 1H-Indole-3-carboxylic acid 98%; 吲哚-3-羧酸

Database IDs

• CAS Number: 771-50-6
• EC Number: 212-231-6
• MDL Number: MFCD00005624
• Beilstein Number: 129435
• PubChem SID: 24857174; 24874791; 160976961
• PubChem CID: 69867

CALCULATED PROPERTIES

• Acid pKa: 3.5201821
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.24267265
• LogD (pH = 7.4): -1.6396687
• Log P: 1.7295908
• Molar Refractivity: 44.4007 cm^3
• Polarizability: 17.864368 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 232 - 234°C; 232-234 °C (dec.)(lit.); 232-239(dec.)°C; ca 239°C(dec); ca 239°C dec.
• Partition Coefficient: 1.949
• Hydrophobicity(logP): 2.131

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• RTECS: NK7882892
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95%; 95+%; 97%; 98%; 99%
• Grade: purum; ReagentPlus®
• Empirical Formula (Hill Notation): C9H7NO2
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 284734

Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Anticancer agents1
• Derivatives of amino acids and peptides2
• Serotonin 5-HT4 receptor antagonists3
• Primary acylureas4
• Inhibitors of Gli1-mediated transcription in the Hedgehog pathway5
• Serotonin 5-HT6 antagonists6
• Very Late Antigen-4 (VLA-4) sntagonists7
• EphB3 receptor tyrosine kinase inhibitors8
• Potential Therapeutic Agent for Alzheimer′s Disease9
• Vinyl ester pseudotripeptide proteasome inhibitors10
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 57225

Application
Reactant for preparation of:
• Anticancer agents1
• Derivatives of amino acids and peptides2
• Serotonin 5-HT4 receptor antagonists3
• Primary acylureas4
• Inhibitors of Gli1-mediated transcription in the Hedgehog pathway5
• Serotonin 5-HT6 antagonists6
• Very Late Antigen-4 (VLA-4) sntagonists7
• EphB3 receptor tyrosine kinase inhibitors8
• Potential Therapeutic Agent for Alzheimer′s Disease9
• Vinyl ester pseudotripeptide proteasome inhibitors10