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

• ChemBase ID: 139443
• 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-/m1/s1
• InChIKey: OQWWHYBHQFZHLP-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 405873-05-4
• MDL Number: MFCD05664285
• PubChem SID: 24881358; 162233691
• PubChem CID: 9899133

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: 55.5-59.5 °C(lit.)
• Optical Rotation: [α]20/D -6, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-37/38-41-42/43
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 98%
• Optical Purity: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C13H15NO

DETAILS

Sigma Aldrich - 591882

Packaging
1 g in glass bottle