N-(2-aminoethyl)naphthalen-1-amine methanol dihydrochloride

• ChemBase ID: 158464
• Molecular Formular: C13H20Cl2N2O
• Molecular Mass: 291.2167
• Monoisotopic Mass: 290.09526863
• SMILES: CO.c1ccc2c(c1)cccc2NCCN.Cl.Cl
• Canonical SMILES: NCCNc1cccc2c1cccc2.CO.Cl.Cl
• InChI: InChI=1S/C12H14N2.CH4O.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;1-2;;/h1-7,14H,8-9,13H2;2H,1H3;2*1H
• InChIKey: YUMCJWVZLMGNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)naphthalen-1-amine methanol dihydrochloride
• IUPAC Traditional name: N-(1-naphthyl)ethylenediamine methanol dihydrochloride
• Synonyms: N-(1-Naphthyl)ethylenediamine dihydrochloride monomethanolate; N-(1-萘基)乙二胺 二盐酸盐 单甲醇盐

Database IDs

• CAS Number: 1465-25-4
• MDL Number: MFCD16661167
• Beilstein Number: 3707471
• PubChem SID: 24886121; 162252600
• PubChem CID: 44630407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.360457
• LogD (pH = 7.4): -0.5188825
• Log P: 1.6385169
• Molar Refractivity: 60.6518 cm^3
• Polarizability: 24.321346 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-199 °C (dec.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-39/23/24/25
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H335-H370
• GHS Precautionary statements: P260-P305 + P351 + P338-P307 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: ≥99.0%; ≥99.0% (AT)
• Ignition Residue: ≤0.05%
• Impurities: 1 mol/mol methanol
• Quality: for spectrophotometric det. of nitrate and nitrite
• Linear Formula: C10H7NHCH2CH2NH2 · 2HCl · MeOH

DETAILS

Sigma Aldrich - 70720

Other Notes
Reagent used in the simultaneous spectrophotometric determination of nitrite and nitrate by flow injection analysis1