6-chloro-N-(pyridin-4-ylmethyl)pyridin-2-amine

• ChemBase ID: 49980
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: n1c(NCc2ccncc2)cccc1Cl
• Canonical SMILES: Clc1cccc(n1)NCc1ccncc1
• InChI: InChI=1S/C11H10ClN3/c12-10-2-1-3-11(15-10)14-8-9-4-6-13-7-5-9/h1-7H,8H2,(H,14,15)
• InChIKey: MJSMOVNBFDNBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(pyridin-4-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 6-chloro-N-(pyridin-4-ylmethyl)pyridin-2-amine
• Synonyms: 6-Chloro-N-(4-pyridinylmethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562803
• PubChem SID: 162054743
• PubChem CID: 53410285

CALCULATED PROPERTIES

• Acid pKa: 19.758402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0435033
• LogD (pH = 7.4): 2.1522024
• Log P: 2.1538315
• Molar Refractivity: 62.7302 cm^3
• Polarizability: 23.03148 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false