4-bromopyridin-3-amine

• ChemBase ID: 52723
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1c(c(ccn1)Br)N
• Canonical SMILES: Nc1cnccc1Br
• InChI: InChI=1S/C5H5BrN2/c6-4-1-2-8-3-5(4)7/h1-3H,7H2
• InChIKey: LKQGBXRGSPSTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridin-3-amine
• IUPAC Traditional name: 4-bromopyridin-3-amine
• Synonyms: 3-Amino-4-bromopyridine

Database IDs

• CAS Number: 239137-39-4
• MDL Number: MFCD04112575
• PubChem SID: 162057486
• PubChem CID: 2762938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66183436
• LogD (pH = 7.4): 0.6949569
• Log P: 0.69540006
• Molar Refractivity: 36.2243 cm^3
• Polarizability: 13.465127 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%