2-bromopyridin-3-amine

• ChemBase ID: 13678
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1cnc(c(c1)N)Br
• Canonical SMILES: Nc1cccnc1Br
• InChI: InChI=1S/C5H5BrN2/c6-5-4(7)2-1-3-8-5/h1-3H,7H2
• InChIKey: HKDVVTLISGIPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridin-3-amine
• IUPAC Traditional name: 2-bromopyridin-3-amine
• Synonyms: 2-Bromo-pyridin-3-ylamine; 2-Bromopyridin-3-amine; 2-Bromo-3-aminopyridine; 2-Bromo-3-pyridinamine; 3-Amino-2-bromopyridine; 3-Amino-2-bromopyridine; 2-Bromopyridin-3-amine; 3-氨基-2-溴吡啶

Database IDs

• CAS Number: 39856-58-1
• EC Number: 000-000-0
• MDL Number: MFCD00234064
• Beilstein Number: 109830
• PubChem SID: 160976985; 24884511
• PubChem CID: 642816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90079755
• LogD (pH = 7.4): 0.9009205
• Log P: 0.90092206
• Molar Refractivity: 37.0665 cm^3
• Polarizability: 13.516765 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79°C; 76-80 °C; 76-80°C; 78-81°C
• Partition Coefficient: 1.203
• Hydrophobicity(logP): 1.354

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-36/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H312-H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5BrN2

DETAILS

Sigma Aldrich - 661228

Application
Used in a palladium-catalyzed synthesis of indole systems containing fused medium- and large-ring heterocycles.1
Packaging
1 g in glass bottle