8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonitrile

• ChemBase ID: 51648
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)C#N
• Canonical SMILES: N#Cc1cnc2c(c1)CCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C14H17N3O/c1-14(2,3)13(18)17-6-4-5-11-7-10(8-15)9-16-12(11)17/h7,9H,4-6H2,1-3H3
• InChIKey: VCMMQTXCEYFHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 8-(2,2-dimethylpropanoyl)-6,7-dihydro-5H-1,8-naphthyridine-3-carbonitrile
• Synonyms: 8-Pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonitrile; 8-Pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonitrile

Database IDs

• CAS Number: 1222533-78-9
• MDL Number: MFCD16628237
• PubChem SID: 162056411
• PubChem CID: 49761600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.591897
• LogD (pH = 7.4): 2.5918972
• Log P: 2.5918972
• Molar Refractivity: 69.5281 cm^3
• Polarizability: 26.461746 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H17N3O

DETAILS

Sigma Aldrich - ADE000854

Other Notes
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