tert-butyl 2,5-diaminopentanoate hydrochloride

• ChemBase ID: 795674
• Molecular Formular: C9H21ClN2O2
• Molecular Mass: 224.72824
• Monoisotopic Mass: 224.1291556
• SMILES: Cl.C(CCC(N)C(=O)OC(C)(C)C)N
• Canonical SMILES: NCCCC(C(=O)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C9H20N2O2.ClH/c1-9(2,3)13-8(12)7(11)5-4-6-10;/h7H,4-6,10-11H2,1-3H3;1H
• InChIKey: RJHHAAXJDCDJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,5-diaminopentanoate hydrochloride
• IUPAC Traditional name: tert-butyl 2,5-diaminopentanoate hydrochloride
• Synonyms: Boc-1,4-DiaMinobutane hydrochloride

Database IDs

• CAS Number: 33545-98-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.844168
• LogD (pH = 7.4): -2.8535743
• Log P: 0.044673037
• Molar Refractivity: 51.7832 cm^3
• Polarizability: 21.12485 Å^3
• Polar Surface Area: 78.34 Å^2
• Lipinski's Rule of Five: true
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Purity: 98%