tert-butyl 4,5-diaminopentanoate

• ChemBase ID: 810395
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: C(CC(CN)N)C(=O)OC(C)(C)C
• Canonical SMILES: NCC(CCC(=O)OC(C)(C)C)N
• InChI: InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)5-4-7(11)6-10/h7H,4-6,10-11H2,1-3H3
• InChIKey: RWCONZWLVFNJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4,5-diaminopentanoate
• IUPAC Traditional name: tert-butyl 4,5-diaminopentanoate
• Synonyms: 1-BOC-AMINO-BUTYL-3-AMINE

Database IDs

• CAS Number: 878799-20-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8106103
• LogD (pH = 7.4): -2.687752
• Log P: -0.15916465
• Molar Refractivity: 51.6525 cm^3
• Polarizability: 21.12485 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%