(3S)-3-(1-methyl-1H-indol-3-yl)butanal

• ChemBase ID: 139390
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: C[C@@H](CC=O)c1cn(c2c1cccc2)C
• Canonical SMILES: O=CC[C@@H](c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C13H15NO/c1-10(7-8-15)12-9-14(2)13-6-4-3-5-11(12)13/h3-6,8-10H,7H2,1-2H3/t10-/m0/s1
• InChIKey: OQWWHYBHQFZHLP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(1-methyl-1H-indol-3-yl)butanal
• IUPAC Traditional name: (3S)-3-(1-methylindol-3-yl)butanal
• Synonyms: (3S)-(+)-3-(1-Methyl-1H-indol-3-yl)-1-butyraldehyde; (3S)-(+)-3-(1-甲基-1H-吲哚-3-基)-1-丁醛

Database IDs

• CAS Number: 406920-65-8
• MDL Number: MFCD05664280
• PubChem SID: 24881321; 162233638
• PubChem CID: 16039121

CALCULATED PROPERTIES

• Acid pKa: 15.450609
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5064037
• LogD (pH = 7.4): 2.5064037
• Log P: 2.5064037
• Molar Refractivity: 61.573 cm^3
• Polarizability: 24.787523 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)
• Optical Rotation: [α]20/D +5°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Optical Purity: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C13H15NO

DETAILS

Sigma Aldrich - 591343

Packaging
1 g in glass bottle