(6-chloro-5-methoxypyridin-3-yl)methanamine hydrochloride

• ChemBase ID: 90808
• Molecular Formular: C7H10Cl2N2O
• Molecular Mass: 209.0731
• Monoisotopic Mass: 208.01701831
• SMILES: n1c(c(cc(c1)CN)OC)Cl.Cl
• Canonical SMILES: COc1cc(CN)cnc1Cl.Cl
• InChI: InChI=1S/C7H9ClN2O.ClH/c1-11-6-2-5(3-9)4-10-7(6)8;/h2,4H,3,9H2,1H3;1H
• InChIKey: HGOUTJUWMYJYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-5-methoxypyridin-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (6-chloro-5-methoxypyridin-3-yl)methanamine hydrochloride
• Synonyms: 5-(Aminomethyl)-2-chloro-3-methoxypyridine hydrochloride; (6-Chloro-5-methoxypyridin-3-yl)methylamine hydrochloride

Database IDs

• PubChem SID: 162104813
• PubChem CID: 53395601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3731
• LogD (pH = 7.4): -1.10669
• Log P: 0.5478924
• Molar Refractivity: 44.7038 cm^3
• Polarizability: 17.281624 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold