benzyl N-(pent-4-yn-1-yl)carbamate

• ChemBase ID: 144522
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C#CCCCNC(=O)OCc1ccccc1
• Canonical SMILES: C#CCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO2/c1-2-3-7-10-14-13(15)16-11-12-8-5-4-6-9-12/h1,4-6,8-9H,3,7,10-11H2,(H,14,15)
• InChIKey: DHYAMNUUKAEXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(pent-4-yn-1-yl)carbamate
• IUPAC Traditional name: benzyl N-(pent-4-yn-1-yl)carbamate
• Synonyms: 4-Pentynylcarbamic acid benzyl ester; N-Cbz-4-pentyne-1-amine; N-Z-5-amino-1-pentyne; N-Z-4-pentyne-1-amine

Database IDs

• CAS Number: 236394-24-4
• MDL Number: MFCD20441996
• PubChem SID: 162238734
• PubChem CID: 10965966

CALCULATED PROPERTIES

• Acid pKa: 15.656933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4984648
• LogD (pH = 7.4): 2.4984648
• Log P: 2.4984648
• Molar Refractivity: 62.535 cm^3
• Polarizability: 24.015379 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C13H15NO2