3-bromopyridin-2-amine

• ChemBase ID: 18468
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1cnc(c(c1)Br)N
• Canonical SMILES: Brc1cccnc1N
• InChI: InChI=1S/C5H5BrN2/c6-4-2-1-3-8-5(4)7/h1-3H,(H2,7,8)
• InChIKey: RBCARPJOEUEZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13534-99-1
• EC Number: 000-000-0
• MDL Number: MFCD03095187
• Beilstein Number: 109867
• PubChem SID: 160981775; 24879347
• PubChem CID: 817700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1153443
• LogD (pH = 7.4): 1.2871175
• Log P: 1.2898576
• Molar Refractivity: 36.5378 cm^3
• Polarizability: 13.469027 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C; 63-67 °C; 64-67°C
• Hydrophobicity(logP): 1.354

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 553719

Packaging
25 g in poly bottle
5 g in glass bottle