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

• ChemBase ID: 54656
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(N2CCCCC2)cc(C(=O)OC)ccc1N
• Canonical SMILES: COC(=O)c1ccc(c(c1)N1CCCCC1)N
• InChI: InChI=1S/C13H18N2O2/c1-17-13(16)10-5-6-11(14)12(9-10)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
• InChIKey: DHMBWTUCCQKRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-(piperidin-1-yl)benzoate
• IUPAC Traditional name: methyl 4-amino-3-(piperidin-1-yl)benzoate
• Synonyms: 4-(Methoxycarbonyl)-2-(piperidin-1-yl)aniline; 1-[2-Amino-5-(methoxycarbonyl)phenyl]piperidine; Methyl 4-amino-3-(piperidin-1-yl)benzoate 95+%; Methyl 4-amino-3-(piperidin-1-yl)benzoate

Database IDs

• MDL Number: MFCD18651782
• PubChem SID: 162059419
• PubChem CID: 53396411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1004143
• LogD (pH = 7.4): 2.1061335
• Log P: 2.106207
• Molar Refractivity: 69.3543 cm^3
• Polarizability: 25.506208 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120 °C; 119-120°C

Safety Information

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

Product Information

• Purity: >95%