2-(chloromethyl)-N-ethylpyridin-4-amine hydrochloride

• ChemBase ID: 241437
• Molecular Formular: C8H12Cl2N2
• Molecular Mass: 207.10028
• Monoisotopic Mass: 206.03775375
• SMILES: n1c(cc(NCC)cc1)CCl.Cl
• Canonical SMILES: CCNc1ccnc(c1)CCl.Cl
• InChI: InChI=1S/C8H11ClN2.ClH/c1-2-10-7-3-4-11-8(5-7)6-9;/h3-5H,2,6H2,1H3,(H,10,11);1H
• InChIKey: BTOFUGMKFAJWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N-ethylpyridin-4-amine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-N-ethylpyridin-4-amine hydrochloride
• Synonyms: 2-(chloromethyl)-N-ethylpyridin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD22421878
• PubChem SID: 164297347
• PubChem CID: 71756783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14952254
• LogD (pH = 7.4): 0.7013954
• Log P: 1.2538735
• Molar Refractivity: 48.1882 cm^3
• Polarizability: 17.906742 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.207

Product Information

• Purity: 95%