3,6-dichloropyridin-2-amine

• ChemBase ID: 240693
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: n1c(c(ccc1Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(n1)N)Cl
• InChI: InChI=1S/C5H4Cl2N2/c6-3-1-2-4(7)9-5(3)8/h1-2H,(H2,8,9)
• InChIKey: URVRCFABAVMFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloropyridin-2-amine
• IUPAC Traditional name: 3,6-dichloropyridin-2-amine
• Synonyms: 3,6-dichloropyridin-2-amine; 2-PYRIDINAMINE, 3,6-DICHLORO-

Database IDs

• CAS Number: 313535-01-2
• MDL Number: MFCD00463634
• PubChem SID: 164296603
• PubChem CID: 3613425

CALCULATED PROPERTIES

• Acid pKa: 19.779623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9493533
• LogD (pH = 7.4): 1.9493712
• Log P: 1.9493715
• Molar Refractivity: 39.5859 cm^3
• Polarizability: 14.472769 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.91

Product Information

• Purity: 95%; 98%