1-(6-iodo-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 102040
• Molecular Formular: C13H17IN2O
• Molecular Mass: 344.19135
• Monoisotopic Mass: 344.03856117
• SMILES: C(=O)(C(C)(C)C)N1CCCc2cc(cnc12)I
• Canonical SMILES: Ic1cnc2c(c1)CCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C13H17IN2O/c1-13(2,3)12(17)16-6-4-5-9-7-10(14)8-15-11(9)16/h7-8H,4-6H2,1-3H3
• InChIKey: BJYMBIKIEYRROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-iodo-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(6-iodo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(6-iodo-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)-2,2-dimethylpropan-1-one; 1-(6-iodo-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)-2,2-dimethylpropan-1-one; 1-(6-IODO-3,4-DIHYDRO-2H-[1,8]NAPHTHYRIDIN-1-YL)-2,2-DIMETHYL-PROPAN-1-ONE

Database IDs

• CAS Number: 824429-55-2
• MDL Number: MFCD06659022
• PubChem SID: 162088361
• PubChem CID: 17998789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6647387
• LogD (pH = 7.4): 3.6647453
• Log P: 3.6647453
• Molar Refractivity: 77.169 cm^3
• Polarizability: 29.750048 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H17IN2O

DETAILS

Sigma Aldrich - ADE000838

Other Notes
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