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

• ChemBase ID: 139391
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C[C@@H](CC(=O)OC)c1cn(c2c1cccc2)C
• Canonical SMILES: COC(=O)C[C@@H](c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C14H17NO2/c1-10(8-14(16)17-3)12-9-15(2)13-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1
• InChIKey: QIOUBQLAFUPETC-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-(1-methyl-1H-indol-3-yl)butanoate
• IUPAC Traditional name: methyl (3S)-3-(1-methylindol-3-yl)butanoate
• Synonyms: Methyl (3S)-(+)-3-(1-methylindol-3-yl)butanoate; (3S)-(+)-3-(1-甲基吲哚-3-基)丁酸甲酯

Database IDs

• CAS Number: 71711-31-4
• MDL Number: MFCD05664282
• PubChem SID: 162233639; 24881341
• PubChem CID: 16217425

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.810914
• LogD (pH = 7.4): 2.810914
• Log P: 2.810914
• Molar Refractivity: 67.2675 cm^3
• Polarizability: 27.282885 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 344-345 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.093 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5590(lit.)
• Optical Rotation: [α]20/D +7°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Optical Purity: ee: 97% (HPLC)
• Empirical Formula (Hill Notation): C14H17NO2

DETAILS

Sigma Aldrich - 591459

Packaging
1 g in glass bottle