5-chloropyridine-3,4-diamine

• ChemBase ID: 287615
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: Nc1c(N)c(Cl)cnc1
• Canonical SMILES: Nc1c(N)cncc1Cl
• InChI: InChI=1S/C5H6ClN3/c6-3-1-9-2-4(7)5(3)8/h1-2H,7H2,(H2,8,9)
• InChIKey: MRKXLZNVFZMVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-3,4-diamine
• IUPAC Traditional name: 5-chloropyridine-3,4-diamine
• Synonyms: 5-Chloropyridine-3,4-diamine

Database IDs

• CAS Number: 929074-42-0
• MDL Number: MFCD09263519
• PubChem SID: 180673146
• PubChem CID: 17750134

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2561384
• LogD (pH = 7.4): -0.65465945
• Log P: -0.29823384
• Molar Refractivity: 38.1067 cm^3
• Polarizability: 13.636125 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%