5-(benzyloxy)-1H-indole-2-carboxylic acid

• ChemBase ID: 91880
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: [nH]1c2c(cc(cc2)OCc2ccccc2)cc1C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1)cc(cc2)OCc1ccccc1
• InChI: InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)
• InChIKey: MVCLSAMNMAWXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-(benzyloxy)-1H-indole-2-carboxylic acid
• Synonyms: 5-Benzyloxyindole-2-carboxylic acid, tech.; 5-(Benzyloxy)-1H-indole-2-carboxylic acid; 5-Benzyloxyindole-2-carboxylic acid; 5-苄氧基吲哚-2-羧酸

Database IDs

• CAS Number: 6640-09-1
• EC Number: 229-652-6
• MDL Number: MFCD00047165
• Beilstein Number: 241643
• PubChem SID: 162078578
• PubChem CID: 81146

CALCULATED PROPERTIES

• Acid pKa: 3.602332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3232857
• LogD (pH = 7.4): -0.12582941
• Log P: 3.2163937
• Molar Refractivity: 75.354 cm^3
• Polarizability: 29.977793 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194°C; 194-200°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%