tert-butyl N-(2-methylpiperidin-4-yl)carbamate hydrochloride

• ChemBase ID: 241368
• Molecular Formular: C11H23ClN2O2
• Molecular Mass: 250.76552
• Monoisotopic Mass: 250.14480567
• SMILES: C(=O)(NC1CC(NCC1)C)OC(C)(C)C.Cl
• Canonical SMILES: CC1NCCC(C1)NC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H22N2O2.ClH/c1-8-7-9(5-6-12-8)13-10(14)15-11(2,3)4;/h8-9,12H,5-7H2,1-4H3,(H,13,14);1H
• InChIKey: AAXPAHGOEJLWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-methylpiperidin-4-yl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(2-methylpiperidin-4-yl)carbamate hydrochloride
• Synonyms: tert-butyl N-(2-methylpiperidin-4-yl)carbamate hydrochloride

Database IDs

• MDL Number: MFCD22421868
• PubChem SID: 164297278
• PubChem CID: 71756775

CALCULATED PROPERTIES

• Acid pKa: 15.33213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2970402
• LogD (pH = 7.4): -1.6758788
• Log P: 0.92697173
• Molar Refractivity: 59.367 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%