4-(benzyloxy)-1H-indole-3-carbaldehyde

• ChemBase ID: 66310
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: [nH]1cc(c2c(cccc12)OCc1ccccc1)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1c(ccc2)OCc1ccccc1
• InChI: InChI=1S/C16H13NO2/c18-10-13-9-17-14-7-4-8-15(16(13)14)19-11-12-5-2-1-3-6-12/h1-10,17H,11H2
• InChIKey: WURDDLFAUSUSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-1H-indole-3-carbaldehyde
• Synonyms: 4-Benzyloxyindole-3-carboxaldehyde; 4-Benzyloxy-3-formylindole; 4-Benzyloxyindole-3-carboxaldehyde; 4-Benzyloxyindole-3-carboxaldehyde 98%; 4-Benzyloxyindole-3-carbaldehyde; 4-苯甲氧基吲哚-3-甲醛

Database IDs

• CAS Number: 7042-71-9
• MDL Number: MFCD00152002
• Beilstein Number: 1537328
• PubChem SID: 162032048
• PubChem CID: 7015846

CALCULATED PROPERTIES

• Acid pKa: 13.839689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.351312
• LogD (pH = 7.4): 3.351312
• Log P: 3.351312
• Molar Refractivity: 74.8043 cm^3
• Polarizability: 29.58588 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167°C dec.

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%