tert-butyl N-(pent-4-yn-1-yl)carbamate

• ChemBase ID: 144401
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: CC(C)(C)OC(=O)NCCCC#C
• Canonical SMILES: C#CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO2/c1-5-6-7-8-11-9(12)13-10(2,3)4/h1H,6-8H2,2-4H3,(H,11,12)
• InChIKey: JTPJJKZSKWNWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(pent-4-yn-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(pent-4-yn-1-yl)carbamate
• Synonyms: 4-Pentynylcarbamic acid tert-butyl ester; N-Boc-5-amino-1-pentyne; tert-Butyl (4-pentynyl)carbamate; N-Boc-4-pentyne-1-amine

Database IDs

• CAS Number: 151978-50-6
• MDL Number: MFCD20036287
• Beilstein Number: 6918435
• PubChem SID: 162238616
• PubChem CID: 22904935

CALCULATED PROPERTIES

• Acid pKa: 15.859611
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8279514
• LogD (pH = 7.4): 1.8279514
• Log P: 1.8279514
• Molar Refractivity: 51.728 cm^3
• Polarizability: 19.955875 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥95% (GC)
• Empirical Formula (Hill Notation): C10H17NO2