(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-amine

• ChemBase ID: 141693
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: c1ccc(cc1)C[C@@H](CN1CCCC1)N
• Canonical SMILES: N[C@@H](Cc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C13H20N2/c14-13(11-15-8-4-5-9-15)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,14H2/t13-/m0/s1
• InChIKey: YDLCAQYNXGDYTM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-amine
• IUPAC Traditional name: (2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-amine
• Synonyms: (S)-2-Phenyl-1-pyrrolidin-1-ylmethyl-ethylamine; (S)-α-(Phenylmethyl)-1-pyrrolidinethanamine; (S)-2-Phenyl-1-pyrrolidin-1-ylmethyl-ethylamine; (S)-2-苯基-1-吡咯烷-1-基甲基-乙胺; (S)-α-(苯甲基)-1-吡咯烷乙胺

Database IDs

• CAS Number: 200267-75-0
• MDL Number: MFCD05863902
• Beilstein Number: 10160096
• PubChem SID: 162235927
• PubChem CID: 22689565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8880432
• LogD (pH = 7.4): -0.5570347
• Log P: 1.8718845
• Molar Refractivity: 64.5167 cm^3
• Polarizability: 25.521936 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +5.0±1.0°, c = 1 in methanol

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.5% (GC); 95.5-104.5% (NT); 96%; 97%
• Empirical Formula (Hill Notation): C13H20N2

DETAILS

Sigma Aldrich - 713368

Packaging
1 g in glass bottle