tert-butyl N-[(1r,4r)-4-aminocyclohexyl]carbamate

• ChemBase ID: 67977
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: [C@@H]1(CC[C@@H](CC1)N)NC(=O)OC(C)(C)C
• Canonical SMILES: N[C@@H]1CC[C@H](CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h8-9H,4-7,12H2,1-3H3,(H,13,14)/t8-,9-
• InChIKey: FEYLUKDSKVSMSZ-KYZUINATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1r,4r)-4-aminocyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1r,4r)-4-aminocyclohexyl]carbamate
• Synonyms: trans-N-Boc-1,4-cyclohexanediamine; tert-Butyl (trans-4-aminocyclohex-1-yl)carbamate; trans-1,4-Diaminocyclohexane, N-BOC protected; trans-Cyclohexane-1,4-diamine, N-BOC protected

Database IDs

• CAS Number: 177906-48-8
• MDL Number: MFCD03001719
• PubChem SID: 162033709
• PubChem CID: 2756050

CALCULATED PROPERTIES

• Acid pKa: 15.424004
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.850482
• LogD (pH = 7.4): -1.3972124
• Log P: 1.1723087
• Molar Refractivity: 59.133 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74.5-75.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%