7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine

• ChemBase ID: 16211
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C1CNc2c(C1)ccc(n2)C(OC)OC
• Canonical SMILES: COC(c1ccc2c(n1)NCCC2)OC
• InChI: InChI=1S/C11H16N2O2/c1-14-11(15-2)9-6-5-8-4-3-7-12-10(8)13-9/h5-6,11H,3-4,7H2,1-2H3,(H,12,13)
• InChIKey: KKTPPUNNCIHOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
• IUPAC Traditional name: 2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridine
• Synonyms: 7-Dimethoxymethyl-1,2,3,4-tetrahydro-[1,8]naphthyridine; 7-Dimethoxymethyl-1,2,3,4-tetrahydro-[1,8]naphthyridine

Database IDs

• CAS Number: 204452-91-5
• MDL Number: MFCD06657573
• PubChem SID: 160979518
• PubChem CID: 17750176

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5375623
• LogD (pH = 7.4): 1.6177744
• Log P: 1.6189016
• Molar Refractivity: 59.3135 cm^3
• Polarizability: 22.196169 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95.2-95.3°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2O2

DETAILS

Sigma Aldrich - ADE000835

Other Notes
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