(pentan-3-yl)[(1R)-1-phenylethyl]azanium chloride

• ChemBase ID: 302536
• Molecular Formular: C13H22ClN
• Molecular Mass: 227.77348
• Monoisotopic Mass: 227.14407739
• SMILES: CCC(CC)[NH2+][C@H](C)c1ccccc1.[Cl-]
• Canonical SMILES: CCC([NH2+][C@@H](c1ccccc1)C)CC.[Cl-]
• InChI: InChI=1S/C13H21N.ClH/c1-4-13(5-2)14-11(3)12-9-7-6-8-10-12;/h6-11,13-14H,4-5H2,1-3H3;1H/t11-;/m1./s1
• InChIKey: RKPRPVRHVBFULB-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentan-3-yl)[(1R)-1-phenylethyl]azanium chloride
• IUPAC Traditional name: pentan-3-yl[(1R)-1-phenylethyl]azanium chloride
• Synonyms: (R)-N-(1-Ethylpropyl)-1-phenylethylamine hydrochloride; (R)-(+)-N-(3-Pentyl)-1-phenylethylamine hydrochloride; (R)-(+)-N-(3-戊基)-1-苯乙胺盐酸盐 99%

Database IDs

• CAS Number: 374790-91-7
• MDL Number: MFCD06199156

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.5381
• LogD (pH = 7.4): 1.0697483
• Log P: 3.7665975
• Molar Refractivity: 73.3551 cm^3
• Polarizability: 24.743986 Å^3
• Polar Surface Area: 16.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-234°C
• Optical Rotation: +17 (c=1 in water)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%

REFERENCES

• The free base (CAS registry no. 133469-22-4) has been used to generate a chiral lithium amide: Tetrahedron Lett., 30, 7221 (1989); J. Org. Chem., 57, 3599 (1992).