methyl[(1R)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase ID: 302548
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: CN[C@@H](CN1CCCC1)c1ccccc1
• Canonical SMILES: CN[C@H](c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C13H20N2/c1-14-13(11-15-9-5-6-10-15)12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-/m0/s1
• InChIKey: ZINZYRWMDNKTBY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1R)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC Traditional name: methyl[(1R)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]amine
• Synonyms: (R)-(-)-N-Methyl-1-phenyl-2-(1-pyrrolidinyl)ethylamine; (R)-(-)-N-甲基-1-苯基-2-(1-吡啶烷)乙胺

Database IDs

• CAS Number: 136329-39-0
• MDL Number: MFCD01318625
• Beilstein Number: 4842022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.483561
• LogD (pH = 7.4): -0.15677202
• Log P: 2.0158038
• Molar Refractivity: 64.5363 cm^3
• Polarizability: 25.59966 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.974
• Refractive Index: 1.5245
• Optical Rotation: -78 (neat)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: tech. 90%