(2S)-2-(dibenzylamino)propan-1-ol

• ChemBase ID: 150227
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: C[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC[C@@H](N(Cc1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C17H21NO/c1-15(14-19)18(12-16-8-4-2-5-9-16)13-17-10-6-3-7-11-17/h2-11,15,19H,12-14H2,1H3/t15-/m0/s1
• InChIKey: IEEFFKXJADVWJO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(dibenzylamino)propan-1-ol
• IUPAC Traditional name: (2S)-2-(dibenzylamino)propan-1-ol
• Synonyms: (S)-(+)-2-(Dibenzylamino)-1-propanol; (S)-(+)-2-(二苄氨基)-1-丙醇

Database IDs

• CAS Number: 60479-65-4
• MDL Number: MFCD00191985
• PubChem SID: 162244388; 24861690
• PubChem CID: 11436768

CALCULATED PROPERTIES

• Acid pKa: 15.120297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23805772
• LogD (pH = 7.4): 1.8890818
• Log P: 3.3655887
• Molar Refractivity: 79.9244 cm^3
• Polarizability: 31.33526 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48 °C(lit.)
• Boiling Point: 142-148 °C/0.1 mmHg(lit.)
• Optical Rotation: [α]20/D +90°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: (C6H5CH2)2NCH(CH3)CH2OH

DETAILS

Sigma Aldrich - 349607

Application
Building block for the synthesis of HIV protease inhibitors.1,2,3,4,5,6
Packaging
1 g in glass bottle