6-bromo-2-chloropyridin-3-amine

• ChemBase ID: 32536
• Molecular Formular: C5H4BrClN2
• Molecular Mass: 207.45566
• Monoisotopic Mass: 205.92463782
• SMILES: c1c(nc(c(c1)N)Cl)Br
• Canonical SMILES: Brc1ccc(c(n1)Cl)N
• InChI: InChI=1S/C5H4BrClN2/c6-4-2-1-3(8)5(7)9-4/h1-2H,8H2
• InChIKey: YCECOMBEVDPUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloropyridin-3-amine
• IUPAC Traditional name: 6-bromo-2-chloropyridin-3-amine
• Synonyms: 6-Bromo-2-chloropyridin-3-amine; 2-Chloro-6-bromopyridin-3-amine; 3-Amino-6-bromo-2-chloropyridine; 6-Bromo-2-chloropyridin-3-amine

Database IDs

• CAS Number: 169833-70-9
• MDL Number: MFCD04971930
• PubChem SID: 160995843
• PubChem CID: 2050085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7251439
• LogD (pH = 7.4): 1.7251439
• Log P: 1.7251439
• Molar Refractivity: 42.9326 cm^3
• Polarizability: 15.565242 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Partition Coefficient: 2.2
• Hydrophobicity(logP): 2.06

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4BrClN2

DETAILS

Sigma Aldrich - ADE000545

Other Notes
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