tert-butyl 1,4-diaminocyclohexane-1-carboxylate

• ChemBase ID: 68191
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C1(CCC(CC1)N)(N)C(=O)OC(C)(C)C
• Canonical SMILES: NC1CCC(CC1)(N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-10(2,3)15-9(14)11(13)6-4-8(12)5-7-11/h8H,4-7,12-13H2,1-3H3
• InChIKey: PUYJCTMGNZGOTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,4-diaminocyclohexane-1-carboxylate
• IUPAC Traditional name: tert-butyl 1,4-diaminocyclohexane-1-carboxylate
• Synonyms: 1-Boc-1,4-cyclohexanediamine

Database IDs

• CAS Number: 195314-59-1
• MDL Number: MFCD20441985
• PubChem SID: 162033923
• PubChem CID: 21966418

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5823736
• LogD (pH = 7.4): -2.6282458
• Log P: 0.5861955
• Molar Refractivity: 58.9591 cm^3
• Polarizability: 24.078953 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%