2-(2-methoxybenzoyl)furo[3,2-b]pyridin-3-amine

• ChemBase ID: 116795
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c1(c(c2c(o1)cccn2)N)C(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)c1oc2c(c1N)nccc2
• InChI: InChI=1S/C15H12N2O3/c1-19-10-6-3-2-5-9(10)14(18)15-12(16)13-11(20-15)7-4-8-17-13/h2-8H,16H2,1H3
• InChIKey: OBHVBCIYOFPEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxybenzoyl)furo[3,2-b]pyridin-3-amine
• IUPAC Traditional name: 2-(2-methoxybenzoyl)furo[3,2-b]pyridin-3-amine
• Synonyms: (3-aminofuro[3,2-b]pyridin-2-yl)(2-methoxyphenyl)methanone

Database IDs

• MDL Number: MFCD16653109
• PubChem SID: 162102041
• PubChem CID: 33679180

CALCULATED PROPERTIES

• Acid pKa: 17.745892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3432946
• LogD (pH = 7.4): 2.343304
• Log P: 2.3433042
• Molar Refractivity: 73.9868 cm^3
• Polarizability: 29.129519 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.476

Product Information

• Purity: 95+%