2-(dimethoxymethyl)-6-methyl-1,8-naphthyridine

• ChemBase ID: 50601
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(cnc2c(c1)ccc(n2)C(OC)OC)C
• Canonical SMILES: COC(c1ccc2c(n1)ncc(c2)C)OC
• InChI: InChI=1S/C12H14N2O2/c1-8-6-9-4-5-10(12(15-2)16-3)14-11(9)13-7-8/h4-7,12H,1-3H3
• InChIKey: HKLITSAOGZOQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethoxymethyl)-6-methyl-1,8-naphthyridine
• IUPAC Traditional name: 2-(dimethoxymethyl)-6-methyl-1,8-naphthyridine
• Synonyms: 2-(Dimethoxymethyl)-6-methyl-1,8-naphthyridine; 2-(Dimethoxymethyl)-6-methyl-1,8-naphthyridine

Database IDs

• CAS Number: 1203499-56-2
• MDL Number: MFCD13563079
• PubChem SID: 162055364
• PubChem CID: 46318175

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0632815
• LogD (pH = 7.4): 2.0632894
• Log P: 2.0632894
• Molar Refractivity: 61.4309 cm^3
• Polarizability: 24.036072 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14N2O2

DETAILS

Sigma Aldrich - ADE000846

Other Notes
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