5-bromopyridin-3-amine

• ChemBase ID: 18439
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1(cncc(c1)Br)N
• Canonical SMILES: Nc1cncc(c1)Br
• InChI: InChI=1S/C5H5BrN2/c6-4-1-5(7)3-8-2-4/h1-3H,7H2
• InChIKey: MDQXGHBCDCOOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridin-3-amine
• IUPAC Traditional name: 5-bromopyridin-3-amine
• Synonyms: 3-Amino-5-bromopyridine; 5-bromopyridin-3-amine; 5-Bromopyridin-3-amine; 3-Amino-5-bromopyridine; 5-Bromo-pyridin-3-ylamine; 3-氨基-5-溴吡啶

Database IDs

• CAS Number: 13535-01-8
• MDL Number: MFCD01646060
• PubChem SID: 24884883; 160981746
• PubChem CID: 817681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6835988
• LogD (pH = 7.4): 0.695249
• Log P: 0.69540006
• Molar Refractivity: 36.2243 cm^3
• Polarizability: 13.464928 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 69°C; 65-69 °C; 65-69°C
• Hydrophobicity(logP): 1.304

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 667129

Packaging
1, 10 g in glass bottle