tert-butyl N-(1-cyanopropyl)carbamate

• ChemBase ID: 271209
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: C(=O)(NC(C#N)CC)OC(C)(C)C
• Canonical SMILES: CCC(NC(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C9H16N2O2/c1-5-7(6-10)11-8(12)13-9(2,3)4/h7H,5H2,1-4H3,(H,11,12)
• InChIKey: DJRSLDLTFGBKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-cyanopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-cyanopropyl)carbamate
• Synonyms: tert-butyl N-(1-cyanopropyl)carbamate

Database IDs

• CAS Number: 194156-55-3
• MDL Number: MFCD07366974
• PubChem SID: 164327119
• PubChem CID: 45092388

CALCULATED PROPERTIES

• Acid pKa: 9.522983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4938208
• LogD (pH = 7.4): 1.4909706
• Log P: 1.4938574
• Molar Refractivity: 48.8736 cm^3
• Polarizability: 19.079424 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%; 98%