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

• ChemBase ID: 139411
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: C[C@@H](CC#N)c1cn(c2c1cccc2)C
• Canonical SMILES: N#CC[C@@H](c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C13H14N2/c1-10(7-8-14)12-9-15(2)13-6-4-3-5-11(12)13/h3-6,9-10H,7H2,1-2H3/t10-/m0/s1
• InChIKey: JWGJENJOKQETPV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(1-methyl-1H-indol-3-yl)butanenitrile
• IUPAC Traditional name: (3S)-3-(1-methylindol-3-yl)butanenitrile
• Synonyms: (3S)-(-)-3-(1-Methyl-1H-indol-3-yl)butanenitrile; (3S)-(-)-3-(1-甲基-1H-吲哚-3-基)丁腈

Database IDs

• CAS Number: 429689-24-7
• MDL Number: MFCD04974100
• PubChem SID: 24881357; 162233659
• PubChem CID: 16217431

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7229688
• LogD (pH = 7.4): 2.7229688
• Log P: 2.7229688
• Molar Refractivity: 61.4777 cm^3
• Polarizability: 24.568708 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110 °C(lit.)
• Optical Rotation: [α]20/D -53°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41-42/43
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H318-H334
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Optical Purity: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C13H14N2

DETAILS

Sigma Aldrich - 591785

Packaging
1 g in glass bottle