(3S)-3-(1-methyl-1H-indol-3-yl)butan-1-ol

• ChemBase ID: 139410
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C[C@@H](CCO)c1cn(c2c1cccc2)C
• Canonical SMILES: OCC[C@@H](c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C13H17NO/c1-10(7-8-15)12-9-14(2)13-6-4-3-5-11(12)13/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m0/s1
• InChIKey: WHQZINALYHALBY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(1-methyl-1H-indol-3-yl)butan-1-ol
• IUPAC Traditional name: (3S)-3-(1-methylindol-3-yl)butan-1-ol
• Synonyms: (3S)-(+)-3-(1-Methyl-1H-indol-3-yl)-1-butanol; (3S)-(+)-3-(1-甲基-1H-吲哚-3-基)-1-丁醇

Database IDs

• CAS Number: 406920-76-1
• MDL Number: MFCD05664287
• PubChem SID: 162233658; 24881365
• PubChem CID: 16217433

CALCULATED PROPERTIES

• Acid pKa: 15.954687
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.548583
• LogD (pH = 7.4): 2.548583
• Log P: 2.548583
• Molar Refractivity: 62.7617 cm^3
• Polarizability: 25.259378 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F
• Refractive Index: n20/D 1.5800(lit.)
• Optical Rotation: [α]20/D +13°, 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: 99% (HPLC)
• Empirical Formula (Hill Notation): C13H17NO

DETAILS

Sigma Aldrich - 592005

Packaging
1 g in glass bottle