2-(pyridin-3-yl)ethan-1-amine dihydrobromide

• ChemBase ID: 146193
• Molecular Formular: C7H12Br2N2
• Molecular Mass: 283.99158
• Monoisotopic Mass: 281.93672239
• SMILES: c1cc(cnc1)CCN.Br.Br
• Canonical SMILES: NCCc1cccnc1.Br.Br
• InChI: InChI=1S/C7H10N2.2BrH/c8-4-3-7-2-1-5-9-6-7;;/h1-2,5-6H,3-4,8H2;2*1H
• InChIKey: FQKYVSOKWFXVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)ethan-1-amine dihydrobromide
• IUPAC Traditional name: 3-pyridine ethanamine dihydrobromide
• Synonyms: 3-(2-Aminoethyl)pyridine dihydrobromide; 3-(2-氨基乙基)吡啶 二氢溴酸

Database IDs

• CAS Number: 307496-23-7
• MDL Number: MFCD07370164
• PubChem SID: 162240392; 24874001
• PubChem CID: 16213777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.842649
• LogD (pH = 7.4): -2.059578
• Log P: 0.17000303
• Molar Refractivity: 37.1295 cm^3
• Polarizability: 14.573734 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-252 °C(lit.)

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%
• Empirical Formula (Hill Notation): C7H10N2 · 2HBr

DETAILS

Sigma Aldrich - 518115

Packaging
1, 5 g in glass bottle