1-[(6-methoxypyridin-3-yl)methyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 282685
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(n(c2c(n1)cccc2)Cc1cnc(cc1)OC)N
• Canonical SMILES: COc1ccc(cn1)Cn1c(N)nc2c1cccc2
• InChI: InChI=1S/C14H14N4O/c1-19-13-7-6-10(8-16-13)9-18-12-5-3-2-4-11(12)17-14(18)15/h2-8H,9H2,1H3,(H2,15,17)
• InChIKey: JXZAZQJVOWUWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxypyridin-3-yl)methyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-[(6-methoxypyridin-3-yl)methyl]-1,3-benzodiazol-2-amine
• Synonyms: 1-[(6-methoxypyridin-3-yl)methyl]-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD17416610
• PubChem SID: 180668216
• PubChem CID: 54595467

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8931579
• LogD (pH = 7.4): 1.7141103
• Log P: 2.2820911
• Molar Refractivity: 73.2713 cm^3
• Polarizability: 28.761255 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.137

Product Information

• Purity: 95%