(4-methoxy-3,5-dimethylpyridin-2-yl)methanamine

• ChemBase ID: 52701
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN
• InChI: InChI=1S/C9H14N2O/c1-6-5-11-8(4-10)7(2)9(6)12-3/h5H,4,10H2,1-3H3
• InChIKey: CNPVFVHYBKQINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3,5-dimethylpyridin-2-yl)methanamine
• IUPAC Traditional name: (4-methoxy-3,5-dimethylpyridin-2-yl)methanamine
• Synonyms: 1-(4-methoxy-3,5-dimethyl-2-pyridinyl)methanamine; (4-Methoxy-3,5-dimethylpyridin-2-yl)methanamine

Database IDs

• CAS Number: 130000-78-1
• MDL Number: MFCD10686625
• PubChem SID: 162057464
• PubChem CID: 14645997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9251183
• LogD (pH = 7.4): -0.2894739
• Log P: 0.83198524
• Molar Refractivity: 48.3979 cm^3
• Polarizability: 18.840061 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.965

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%