benzyl[(1S)-1-(naphthalen-1-yl)ethyl]amine hydrochloride

• ChemBase ID: 152055
• Molecular Formular: C19H20ClN
• Molecular Mass: 297.8218
• Monoisotopic Mass: 297.12842733
• SMILES: C[C@@H](c1cccc2c1cccc2)NCc1ccccc1.Cl
• Canonical SMILES: C[C@@H](c1cccc2c1cccc2)NCc1ccccc1.Cl
• InChI: InChI=1S/C19H19N.ClH/c1-15(20-14-16-8-3-2-4-9-16)18-13-7-11-17-10-5-6-12-19(17)18;/h2-13,15,20H,14H2,1H3;1H/t15-;/m0./s1
• InChIKey: KCLJDAVYFCDIDY-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(1S)-1-(naphthalen-1-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: benzyl[(1S)-1-(naphthalen-1-yl)ethyl]amine hydrochloride
• Synonyms: (S)-N-[1-(1-Naphthyl)ethyl]benzylamine hydrochloride; (S)-N-Benzyl-1-(1-naphthyl)ethylamine hydrochloride; (S)-N-[1-(1-萘基)乙基]苄胺 盐酸盐; (S)-N-苄基-1-(1-萘基)乙胺 盐酸盐

Database IDs

• CAS Number: 163831-66-1
• MDL Number: MFCD00214136
• PubChem SID: 162246200; 24848249; 24891764
• PubChem CID: 16211264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4929688
• LogD (pH = 7.4): 2.607431
• Log P: 4.6621194
• Molar Refractivity: 84.7876 cm^3
• Polarizability: 34.72934 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +61±2°, c = 2% in methanol

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: ~98% (titration); ≥96.0%
• Empirical Formula (Hill Notation): C19H19N · HCl

DETAILS

Sigma Aldrich - 13597

Packaging
5 g in glass bottle