methyl 1-(4-aminophenyl)piperidine-4-carboxylate

• ChemBase ID: 118469
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(c2ccc(N)cc2)CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C13H18N2O2/c1-17-13(16)10-6-8-15(9-7-10)12-4-2-11(14)3-5-12/h2-5,10H,6-9,14H2,1H3
• InChIKey: OEQSWCGRASUTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-aminophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-aminophenyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(4-aminophenyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD16653413
• PubChem SID: 162102776
• PubChem CID: 45496772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21131566
• LogD (pH = 7.4): 1.2611622
• Log P: 1.4713684
• Molar Refractivity: 68.338 cm^3
• Polarizability: 25.535023 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.395

Product Information

• Purity: 95+%