(2S)-2-(dibenzylamino)-3-methylbutan-1-ol

• ChemBase ID: 145292
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: CC(C)[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC[C@@H](N(Cc1ccccc1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C19H25NO/c1-16(2)19(15-21)20(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,16,19,21H,13-15H2,1-2H3/t19-/m1/s1
• InChIKey: ZWLAXLXECFRUPM-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(dibenzylamino)-3-methylbutan-1-ol
• IUPAC Traditional name: (2S)-2-(dibenzylamino)-3-methylbutan-1-ol
• Synonyms: (S)-2-(N,N-Dibenzylamino)-3-methylbutanol; N,N-二苄基-L-缬氨醇

Database IDs

• CAS Number: 111060-54-9
• MDL Number: MFCD05664217
• PubChem SID: 162239499; 24878307
• PubChem CID: 10517107

CALCULATED PROPERTIES

• Acid pKa: 15.103587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.884323
• LogD (pH = 7.4): 2.215914
• Log P: 4.2530837
• Molar Refractivity: 88.92 cm^3
• Polarizability: 35.029118 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 140 °F; 60 °C
• Density: 1.0088 g/mL at 25 °C
• Refractive Index: n20/D 1.5459

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 90%
• Impurities: (4% EtOAc first lot)
• Empirical Formula (Hill Notation): C19H25NO

DETAILS

Sigma Aldrich - 538167

Packaging
5 g in glass bottle