methyl 3-(3-aminopropanamido)benzoate hydrochloride

• ChemBase ID: 122778
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: C(=O)(c1cc(NC(=O)CCN)ccc1)OC.Cl
• Canonical SMILES: NCCC(=O)Nc1cccc(c1)C(=O)OC.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c1-16-11(15)8-3-2-4-9(7-8)13-10(14)5-6-12;/h2-4,7H,5-6,12H2,1H3,(H,13,14);1H
• InChIKey: FAVSPANVTLWSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-aminopropanamido)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-(3-aminopropanamido)benzoate hydrochloride
• Synonyms: methyl 3-(3-aminopropanamido)benzoate hydrochloride

Database IDs

• PubChem SID: 162217131
• PubChem CID: 45371080

CALCULATED PROPERTIES

• Acid pKa: 13.712793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.406709
• LogD (pH = 7.4): -1.1838768
• Log P: 0.52731603
• Molar Refractivity: 61.0054 cm^3
• Polarizability: 23.012035 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl