methyl[(1S)-1-(naphthalen-1-yl)ethyl]amine

• ChemBase ID: 138808
• Molecular Formular: C13H15N
• Molecular Mass: 185.2649
• Monoisotopic Mass: 185.12044949
• SMILES: C[C@@H](c1cccc2c1cccc2)NC
• Canonical SMILES: CN[C@H](c1cccc2c1cccc2)C
• InChI: InChI=1S/C13H15N/c1-10(14-2)12-9-5-7-11-6-3-4-8-13(11)12/h3-10,14H,1-2H3/t10-/m0/s1
• InChIKey: YYETYHLXPGYQPZ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1S)-1-(naphthalen-1-yl)ethyl]amine
• IUPAC Traditional name: methyl[(1S)-1-(naphthalen-1-yl)ethyl]amine
• Synonyms: (S)-(-)-N-Methyl-1-(1-naphthyl)ethylamine; (S)-(-)-N-甲基-1-(1-萘基)乙基胺

Database IDs

• CAS Number: 20218-55-7
• MDL Number: MFCD00137642
• PubChem SID: 24869861; 162233059
• PubChem CID: 16213038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.28379753
• LogD (pH = 7.4): 0.38099527
• Log P: 2.9376464
• Molar Refractivity: 60.175 cm^3
• Polarizability: 25.086279 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 203 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.605(lit.)
• Optical Rotation: [α]23/D -89°, c = 4 in ethanol

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C10H7CH(CH3)NHCH3