5,6-dichloropyridine-2,3-diamine

• ChemBase ID: 245000
• Molecular Formular: C5H5Cl2N3
• Molecular Mass: 178.0193
• Monoisotopic Mass: 176.98605254
• SMILES: n1c(c(cc(c1Cl)Cl)N)N
• Canonical SMILES: Nc1nc(Cl)c(cc1N)Cl
• InChI: InChI=1S/C5H5Cl2N3/c6-2-1-3(8)5(9)10-4(2)7/h1H,8H2,(H2,9,10)
• InChIKey: CHGCWQGIACIHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloropyridine-2,3-diamine
• IUPAC Traditional name: 5,6-dichloropyridine-2,3-diamine
• Synonyms: 5,6-dichloropyridine-2,3-diamine

Database IDs

• CAS Number: 97941-89-4
• MDL Number: MFCD13181782
• PubChem SID: 164300910
• PubChem CID: 13492641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1204115
• LogD (pH = 7.4): 1.1204451
• Log P: 1.1204455
• Molar Refractivity: 44.2863 cm^3
• Polarizability: 15.652624 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%; 97%; 98%