tert-butyl N-(1-carbamimidoylpropan-2-yl)carbamate

• ChemBase ID: 270924
• Molecular Formular: C9H19N3O2
• Molecular Mass: 201.26606
• Monoisotopic Mass: 201.14772686
• SMILES: C(=O)(NC(CC(=N)N)C)OC(C)(C)C
• Canonical SMILES: CC(CC(=N)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H19N3O2/c1-6(5-7(10)11)12-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H3,10,11)(H,12,13)
• InChIKey: CBEIPUISXAHUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-carbamimidoylpropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-carbamimidoylpropan-2-yl)carbamate
• Synonyms: tert-butyl N-(1-carbamimidoylpropan-2-yl)carbamate

Database IDs

• MDL Number: MFCD20317574
• PubChem SID: 164326834
• PubChem CID: 61430568

CALCULATED PROPERTIES

• Acid pKa: 15.161095
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1543522
• LogD (pH = 7.4): -2.1534634
• Log P: 0.26109517
• Molar Refractivity: 64.4109 cm^3
• Polarizability: 21.099337 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.481

Product Information

• Purity: 95%