2-(dimethoxymethyl)-5-methoxy-1,8-naphthyridine

• ChemBase ID: 51652
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1cnc2c(c1OC)ccc(n2)C(OC)OC
• Canonical SMILES: COC(c1ccc2c(n1)nccc2OC)OC
• InChI: InChI=1S/C12H14N2O3/c1-15-10-6-7-13-11-8(10)4-5-9(14-11)12(16-2)17-3/h4-7,12H,1-3H3
• InChIKey: WEHZBTFPFYOFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethoxymethyl)-5-methoxy-1,8-naphthyridine
• IUPAC Traditional name: 2-(dimethoxymethyl)-5-methoxy-1,8-naphthyridine
• Synonyms: 2-(Dimethoxymethyl)-5-methoxy-1,8-naphthyridine; 2-(Dimethoxymethyl)-5-methoxy-1,8-naphthyridine

Database IDs

• CAS Number: 1228666-53-2
• MDL Number: MFCD16628241
• PubChem SID: 162056415
• PubChem CID: 49761604

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3921126
• LogD (pH = 7.4): 1.3921957
• Log P: 1.3921968
• Molar Refractivity: 62.8529 cm^3
• Polarizability: 24.799196 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14N2O3

DETAILS

Sigma Aldrich - ADE000858

Other Notes
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