tert-butyl N-(4-carbamimidoylnaphthalen-1-yl)carbamate

• ChemBase ID: 812887
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1cc2c(cc1)c(ccc2NC(=O)OC(C)(C)C)C(=N)N
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c2c1cccc2)C(=N)N
• InChI: InChI=1S/C16H19N3O2/c1-16(2,3)21-15(20)19-13-9-8-12(14(17)18)10-6-4-5-7-11(10)13/h4-9H,1-3H3,(H3,17,18)(H,19,20)
• InChIKey: WCIJVOCOCCBENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-carbamimidoylnaphthalen-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-carbamimidoylnaphthalen-1-yl)carbamate
• Synonyms: 1-N-BOC-AMINO-4-CARBAMIMIDOYL-NAPHTHALENE

Database IDs

• CAS Number: 885270-07-5

CALCULATED PROPERTIES

• Acid pKa: 12.639263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.37886092
• LogD (pH = 7.4): 0.3918002
• Log P: 2.6258624
• Molar Refractivity: 94.4729 cm^3
• Polarizability: 32.62884 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%