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

• ChemBase ID: 123512
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: c1(N2CCCCC2)c(cc(C(=O)OC)cc1)N.Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)N1CCCCC1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/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;1H
• InChIKey: FOHNPNDGQDLNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(piperidin-1-yl)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-4-(piperidin-1-yl)benzoate hydrochloride
• Synonyms: methyl 3-amino-4-(piperidin-1-yl)benzoate hydrochloride

Database IDs

• PubChem SID: 162217865
• PubChem CID: 51051887

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

Product Information

• Salt Data: HCl