tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate

• ChemBase ID: 53915
• Molecular Formular: C12H25N3O2
• Molecular Mass: 243.3458
• Monoisotopic Mass: 243.19467706
• SMILES: N1(CCN(CC1)C(=O)OC(C)(C)C)CCCN
• Canonical SMILES: NCCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10,13H2,1-3H3
• InChIKey: DQLCYLFCLQPLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate
• Synonyms: 1-tert-Butyloxycarbonyl-4-(3-aminopropyl)-piperazine; tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 373608-48-1
• MDL Number: MFCD06808578
• PubChem SID: 162058678
• PubChem CID: 17750945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.746626
• LogD (pH = 7.4): -2.4192138
• Log P: 0.2004101
• Molar Refractivity: 68.5538 cm^3
• Polarizability: 27.059452 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.778

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%