5-bromo-2-chloropyridin-3-amine

• ChemBase ID: 22287
• Molecular Formular: C5H4BrClN2
• Molecular Mass: 207.45566
• Monoisotopic Mass: 205.92463782
• SMILES: c1(c(cc(cn1)Br)N)Cl
• Canonical SMILES: Brc1cnc(c(c1)N)Cl
• InChI: InChI=1S/C5H4BrClN2/c6-3-1-4(8)5(7)9-2-3/h1-2H,8H2
• InChIKey: ZSEZSALOLWCCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridin-3-amine
• IUPAC Traditional name: 5-bromo-2-chloropyridin-3-amine
• Synonyms: 3-Amino-5-bromo-2-chloropyridine; 5-Bromo-2-chloropyridin-3-amine; 3-Amino-5-bromo-2-chloropyridine; 5-Bromo-2-chloro-3-pyridinamine; 3-氨基-5-溴-2-氯吡啶

Database IDs

• CAS Number: 588729-99-1
• MDL Number: MFCD02682092
• PubChem SID: 160985594
• PubChem CID: 21858354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5196211
• LogD (pH = 7.4): 1.5196218
• Log P: 1.519622
• Molar Refractivity: 42.0904 cm^3
• Polarizability: 15.516818 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C; 128-132°C; 129-132°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Corrosive/Store under Argon
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-36/37/38; 25-37/38-41
• Safety Statements: 26-36/37; 26-39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H4BrClN2

DETAILS

Sigma Aldrich - 720909

Packaging
5 g in glass bottle