tert-butyl N-(2-carbamimidoylethyl)carbamate

• ChemBase ID: 802395
• Molecular Formular: C8H17N3O2
• Molecular Mass: 187.23948
• Monoisotopic Mass: 187.1320768
• SMILES: N(C(=O)OC(C)(C)C)CCC(=N)N
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(=N)N
• InChI: InChI=1S/C8H17N3O2/c1-8(2,3)13-7(12)11-5-4-6(9)10/h4-5H2,1-3H3,(H3,9,10)(H,11,12)
• InChIKey: MICJHJDLTXMUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-carbamimidoylethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-carbamimidoylethyl)carbamate
• Synonyms: TERT-BUTYL (3-AMINO-3-IMINOPROPYL)CARBAMATE

Database IDs

• CAS Number: 77172-36-2

CALCULATED PROPERTIES

• Acid pKa: 15.525231
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5709288
• LogD (pH = 7.4): -2.570161
• Log P: -0.15547986
• Molar Refractivity: 59.9921 cm^3
• Polarizability: 19.267904 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%