(2S)-2-phenylpropan-1-amine

• ChemBase ID: 87609
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: NC[C@H](c1ccccc1)C
• Canonical SMILES: NC[C@H](c1ccccc1)C
• InChI: InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1
• InChIKey: AXORVIZLPOGIRG-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenylpropan-1-amine
• IUPAC Traditional name: (2S)-2-phenylpropan-1-amine
• Synonyms: (2R)-2-Phenylpropan-1-amine; (R)-(+)-beta-Methylphenethylamine 99%; (S)-2-Phenyl-1-propylamine; (S)-β-Methylphenethylamine; (S)-2-Phenylpropan-1-amine; (S)-2-苯基-1-丙胺; (S)-β-甲基苯乙胺

Database IDs

• CAS Number: 17596-79-1; 28163-64-6
• MDL Number: MFCD00216741; MFCD00216740
• Beilstein Number: 3195645
• PubChem SID: 24869850; 162074649
• PubChem CID: 1547950

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.257922
• LogD (pH = 7.4): -0.56309605
• Log P: 1.7526482
• Molar Refractivity: 43.758 cm^3
• Polarizability: 17.363905 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 °C(lit.)
• Boiling Point: 197°C
• Flash Point: 177.8 °F; 81 °C; 81°C
• Density: 0.945; 0.945 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525; n20/D 1.525(lit.)
• Optical Rotation: [α]20/D -35±2°, c = 1% in ethanol; [α]22/D -35°, c = 1 in ethanol

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 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
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 95+%; 99%
• Grade: puriss.
• Linear Formula: C6H5CH(CH3)CH2NH2

DETAILS

Sigma Aldrich - 461393

Application
Building block for the enantioselective synthesis of pyrizinostatin, a pyroglutamyl peptidase inhibitor.1
General description
Bacteriorhodopsin is the prototypical "seven-helix" transmembrane protein (with seven α-helical domains), whose study led to advances in understanding G protein-coupled receptors (GPCRs).2 In Halobacteria, it acts as a light-harvesting protein, producing a proton gradient across the cell wall that is then used to drive biosynthetic processes.3
Packaging
1 g in glass bottle

Sigma Aldrich - 79007

General description
Bacteriorhodopsin is the prototypical "seven-helix" transmembrane protein (with seven α-helical domains), whose study led to advances in understanding G protein-coupled receptors (GPCRs).1 In Halobacteria, it acts as a light-harvesting protein, producing a proton gradient across the cell wall that is then used to drive biosynthetic processes.2