methyl 3-amino-4-(piperidin-1-yl)benzoate

• ChemBase ID: 55947
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(N2CCCCC2)c(cc(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)N1CCCCC1
• InChI: InChI=1S/C13H18N2O2/c1-17-13(16)10-5-6-12(11(14)9-10)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
• InChIKey: NQQHRVRQXJDWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(piperidin-1-yl)benzoate
• IUPAC Traditional name: methyl 3-amino-4-(piperidin-1-yl)benzoate
• Synonyms: Methyl 3-amino-4-piperidin-1-ylbenzoate; methyl 3-amino-4-(1-piperidinyl)benzoate

Database IDs

• CAS Number: 696616-81-6
• MDL Number: MFCD05257068
• PubChem SID: 162060710
• PubChem CID: 1250441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.103816
• LogD (pH = 7.4): 2.1061766
• Log P: 2.106207
• Molar Refractivity: 69.3543 cm^3
• Polarizability: 25.506235 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false