2-(dimethoxymethyl)-1,8-naphthyridine

• ChemBase ID: 16210
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1cnc2c(c1)ccc(n2)C(OC)OC
• Canonical SMILES: COC(c1ccc2c(n1)nccc2)OC
• InChI: InChI=1S/C11H12N2O2/c1-14-11(15-2)9-6-5-8-4-3-7-12-10(8)13-9/h3-7,11H,1-2H3
• InChIKey: SVSHWQZULQIOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethoxymethyl)-1,8-naphthyridine
• IUPAC Traditional name: 2-(dimethoxymethyl)-1,8-naphthyridine
• Synonyms: 2-Dimethoxymethyl-[1,8]naphthyridine; 2-Dimethoxymethyl-[1,8]naphthyridine

Database IDs

• CAS Number: 204452-90-4
• MDL Number: MFCD06659019
• PubChem SID: 160979517
• PubChem CID: 17750175

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5498655
• LogD (pH = 7.4): 1.549868
• Log P: 1.549868
• Molar Refractivity: 56.3897 cm^3
• Polarizability: 22.272938 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H12N2O2

DETAILS

Sigma Aldrich - ADE000834

Other Notes
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