benzyl N-(1-cyanocyclopropyl)carbamate

• ChemBase ID: 288688
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: N#CC1(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: N#CC1(CC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H12N2O2/c13-9-12(6-7-12)14-11(15)16-8-10-4-2-1-3-5-10/h1-5H,6-8H2,(H,14,15)
• InChIKey: OKPPFSCYFICDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(1-cyanocyclopropyl)carbamate
• IUPAC Traditional name: benzyl N-(1-cyanocyclopropyl)carbamate
• Synonyms: Cbz-1-Amino-1-cyclopropanecarbonitrile

Database IDs

• CAS Number: 1159735-22-4
• PubChem SID: 180674219
• PubChem CID: 57916539

CALCULATED PROPERTIES

• Acid pKa: 9.165857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7667128
• LogD (pH = 7.4): 1.7602612
• Log P: 1.7667959
• Molar Refractivity: 57.9137 cm^3
• Polarizability: 22.39944 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%