3-bromopyridin-4-amine

• ChemBase ID: 50858
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1c(c(ccn1)N)Br
• Canonical SMILES: Nc1ccncc1Br
• InChI: InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)
• InChIKey: DDQYSZWFFXOXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridin-4-amine
• IUPAC Traditional name: 4-amino-3-bromopyridine
• Synonyms: 3-Bromo-4-aminopyridine; 3-Bromopyridin-4-amine; 4-Amino-3-bromopyridine; 3-Bromo-pyridin-4-ylamine; 3-Bromo-4-pyridinamine; 4-Amino-3-bromo-pyridine; 3-Bromo-4-aminopyridine; 4-Amino-3-bromopyridine; 3-bromopyridin-4-amine; 3-溴-4-吡啶胺; 3-溴-4-氨基吡啶; 4-氨基-3-溴吡啶

Database IDs

• CAS Number: 13534-98-0
• EC Number: 000-000-0
• MDL Number: MFCD02068297
• Beilstein Number: 110183
• PubChem SID: 162055621
• PubChem CID: 26095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23998325
• LogD (pH = 7.4): 0.45848006
• Log P: 0.69540006
• Molar Refractivity: 36.2243 cm^3
• Polarizability: 13.465082 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 69°C; 61-69 °C; 61-69°C; 65-69°C; 65-69°C
• Partition Coefficient: 0.797
• Hydrophobicity(logP): 1.354

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 685224

Packaging
1, 5 g in glass bottle