tert-butyl 7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate

• ChemBase ID: 16209
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C1CN(c2c(C1)ccc(n2)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCc2c1nc(C)cc2)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-10-7-8-11-6-5-9-16(12(11)15-10)13(17)18-14(2,3)4/h7-8H,5-6,9H2,1-4H3
• InChIKey: CHWMFCCGEWQABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• Synonyms: 7-Methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid tert-butyl ester; 7-Methyl-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid tert-butyl ester; 7-Methyl-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 243641-37-4
• MDL Number: MFCD06659018
• PubChem SID: 160979516
• PubChem CID: 17750173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.740159
• LogD (pH = 7.4): 2.7408764
• Log P: 2.7408855
• Molar Refractivity: 70.1248 cm^3
• Polarizability: 27.087381 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99.8-99.9°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C14H20N2O2

DETAILS

Sigma Aldrich - ADE000833

Other Notes
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