(1S)-1-(naphthalen-1-yl)ethan-1-amine hydrochloride

• ChemBase ID: 142487
• Molecular Formular: C12H14ClN
• Molecular Mass: 207.69926
• Monoisotopic Mass: 207.08147713
• SMILES: C[C@@H](c1cccc2c1cccc2)N.Cl
• Canonical SMILES: C[C@@H](c1cccc2c1cccc2)N.Cl
• InChI: InChI=1S/C12H13N.ClH/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;/h2-9H,13H2,1H3;1H/t9-;/m0./s1
• InChIKey: ZTNKTVBJMXQOBQ-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(naphthalen-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(naphthalen-1-yl)ethanamine hydrochloride
• Synonyms: (S)-(-)-1-(1-Naphthyl)ethylamine hydrochloride; (S)-(-)-1-(1-萘基)乙胺盐酸盐

Database IDs

• CAS Number: 51600-24-9
• MDL Number: MFCD07369797
• PubChem SID: 24884226; 162236716
• PubChem CID: 16217998

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5094891
• LogD (pH = 7.4): 0.12105254
• Log P: 2.505066
• Molar Refractivity: 55.4004 cm^3
• Polarizability: 23.242867 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-257 °C(lit.)
• Optical Rotation: [α]20/D -5.2°, c = 1 in methanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14ClN

DETAILS

Sigma Aldrich - 656747

Packaging
1, 5 g in glass bottle