3-(benzyloxy)-5-bromopyridin-2-amine

• ChemBase ID: 298830
• Molecular Formular: C12H11BrN2O
• Molecular Mass: 279.13254
• Monoisotopic Mass: 278.00547498
• SMILES: c1ccc(cc1)COc1cc(cnc1N)Br
• Canonical SMILES: Brc1cnc(c(c1)OCc1ccccc1)N
• InChI: InChI=1S/C12H11BrN2O/c13-10-6-11(12(14)15-7-10)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,14,15)
• InChIKey: ZFNMAJBVWOHSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-5-bromopyridin-2-amine
• IUPAC Traditional name: 3-(benzyloxy)-5-bromopyridin-2-amine
• Synonyms: 2-Amino-3-benzyloxy-5-bromopyridine; 3-(Benzyloxy)-5-broMopyridin-2-aMine; 2-氨基-3-苄氧-5-溴吡啶

Database IDs

• CAS Number: 754230-78-9
• MDL Number: MFCD11109946
• PubChem SID: 180684361
• PubChem CID: 20626554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7955186
• LogD (pH = 7.4): 2.8558295
• Log P: 2.8566594
• Molar Refractivity: 67.6136 cm^3
• Polarizability: 25.440704 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%; 97%