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

• ChemBase ID: 83684
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: N[C@H](c1c2c(ccc1)cccc2)C
• Canonical SMILES: C[C@@H](c1cccc2c1cccc2)N
• InChI: InChI=1S/C12H13N/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9H,13H2,1H3/t9-/m0/s1
• InChIKey: RTCUCQWIICFPOD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(naphthalen-1-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(naphthalen-1-yl)ethanamine
• Synonyms: L-α-(α-NAPHTHYL)ETHYLAMINE; (S)-(-)-1-(1-Naphthyl)ethylamine; (1R)-(+)-1-(Naphth-1-yl)ethylamine; (S)-(-)-α-Methyl-1-naphthalenemethylamine; (S)-(-)-1-(1-Naphthyl)ethylamine; (S)-(-)-α-甲基-1-萘甲胺; (S)-(-)-1-(1-萘基)乙胺

Database IDs

• CAS Number: 10420-89-0; 3886-70-2
• MDL Number: MFCD00064179; MFCD00064114
• Beilstein Number: 2208024
• PubChem SID: 24886119; 24886118; 162070801; 24854246
• PubChem CID: 66325

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

• Apperance: brown
• Boiling Point: 152-153°C/11mm; 152-154°C; 153 °C/11 mmHg(lit.)
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.060; 1.067 g/mL at 20 °C(lit.); 1.07
• Refractive Index: 1.6230; n20/D 1.623; n20/D 1.623(lit.); n20/D 1.624
• Optical Rotation: [α]20/D -53±3°, c = 2% in ethanol; [α]20/D -55±2°, c = 2% in ethanol; [α]20/D -59°, c = 5 in methanol; -55 (c=2 in ethanol)

Safety Information

• Storage Warning: Air Sensitive; Toxic/Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21-25-34; 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (GC); ≥99%; ≥99.0% (sum of enantiomers, GC); ≥99.5% (sum of enantiomers, GC); 98%; 99%; ChiPros 99+%, ee 99+%
• Grade: for chiral derivatization; produced by BASF; purum
• Optical Purity: ee: 98% (GLC); enantiomeric excess: ≥98.5%; enantiomeric ratio: ≥99.5:0.5 (GC); enantiomeric ratio: ≥99:1 (GC)
• Linear Formula: C10H7CH(CH3)NH2

DETAILS

MP Biomedicals - 05221155

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 726486

Packaging
5, 25 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

Sigma Aldrich - 237450

Application
Employed in a preparation of a chiral thiourea solvating agent useful for enantiodiscrimination of α-hydroxy and α-amino acids by 1H NMR.1
Packaging
1, 5 g in glass bottle