2,6-dichloropyridine-3,4-diamine

• ChemBase ID: 70794
• Molecular Formular: C5H5Cl2N3
• Molecular Mass: 178.0193
• Monoisotopic Mass: 176.98605254
• SMILES: c1(c(c(cc(n1)Cl)N)N)Cl
• Canonical SMILES: Clc1cc(N)c(c(n1)Cl)N
• InChI: InChI=1S/C5H5Cl2N3/c6-3-1-2(8)4(9)5(7)10-3/h1H,9H2,(H2,8,10)
• InChIKey: HDNVWGXGFBVDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-3,4-diamine
• IUPAC Traditional name: 2,6-dichloropyridine-3,4-diamine
• Synonyms: 2,6-Dichloropyridine-3,4-diamine

Database IDs

• CAS Number: 101079-63-4
• MDL Number: MFCD10697689
• PubChem SID: 162036504
• PubChem CID: 10931987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.746141
• LogD (pH = 7.4): 0.74616486
• Log P: 0.7461652
• Molar Refractivity: 45.0341 cm^3
• Polarizability: 15.681659 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%