benzyl N-(3-amino-3-iminiumylpropyl)carbamate chloride

• ChemBase ID: 802394
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: C(=[N+])(CCNC(=O)OCc1ccccc1)N.[Cl-]
• Canonical SMILES: O=C(NCCC(=[N+])N)OCc1ccccc1.[Cl-]
• InChI: InChI=1S/C11H14N3O2.ClH/c12-10(13)6-7-14-11(15)16-8-9-4-2-1-3-5-9;/h1-5H,6-8,12H2,(H,14,15);1H/q+1;/p-1
• InChIKey: MIPGKEAPRMIUSY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-amino-3-iminiumylpropyl)carbamate chloride
• IUPAC Traditional name: benzyl N-(3-amino-3-iminiopropyl)carbamate chloride
• Synonyms: 1-AMINO-3-([(BENZYLOXY)CARBONYL]AMINO)PROPAN-1-IMINIUM CHLORIDE

Database IDs

• CAS Number: 77153-01-6

CALCULATED PROPERTIES

• Acid pKa: 13.222422
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25632653
• LogD (pH = 7.4): 0.25638273
• Log P: 0.2563258
• Molar Refractivity: 58.3271 cm^3
• Polarizability: 23.019226 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%