N-benzyl-6-chloropyridin-2-amine

• ChemBase ID: 49902
• Molecular Formular: C12H11ClN2
• Molecular Mass: 218.68214
• Monoisotopic Mass: 218.06107604
• SMILES: n1c(NCc2ccccc2)cccc1Cl
• Canonical SMILES: Clc1cccc(n1)NCc1ccccc1
• InChI: InChI=1S/C12H11ClN2/c13-11-7-4-8-12(15-11)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15)
• InChIKey: NIKWMBWOVZIHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-chloropyridin-2-amine
• IUPAC Traditional name: N-benzyl-6-chloropyridin-2-amine
• Synonyms: N-Benzyl-6-chloro-2-pyridinamine

Database IDs

• CAS Number: 29449-76-1
• MDL Number: MFCD04625566
• PubChem SID: 162054665
• PubChem CID: 2405403

CALCULATED PROPERTIES

• Acid pKa: 19.766167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3708746
• LogD (pH = 7.4): 3.3714962
• Log P: 3.371504
• Molar Refractivity: 64.8871 cm^3
• Polarizability: 23.929657 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false