methyl 5-amino-2-(pyrrolidin-1-yl)benzoate hydrochloride

• ChemBase ID: 124400
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: c1(c(N2CCCC2)ccc(c1)N)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc(N)ccc1N1CCCC1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-16-12(15)10-8-9(13)4-5-11(10)14-6-2-3-7-14;/h4-5,8H,2-3,6-7,13H2,1H3;1H
• InChIKey: MJCBGHHHGAABQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-(pyrrolidin-1-yl)benzoate hydrochloride
• IUPAC Traditional name: methyl 5-amino-2-(pyrrolidin-1-yl)benzoate hydrochloride
• Synonyms: methyl 5-amino-2-(pyrrolidin-1-yl)benzoate hydrochloride

Database IDs

• PubChem SID: 162218753
• PubChem CID: 50851118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6188608
• LogD (pH = 7.4): 1.6610723
• Log P: 1.6616381
• Molar Refractivity: 64.7533 cm^3
• Polarizability: 23.667593 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl