methyl 4-(3-aminopropanamido)benzoate hydrochloride

• ChemBase ID: 122779
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: C(=O)(c1ccc(NC(=O)CCN)cc1)OC.Cl
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1)C(=O)OC.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c1-16-11(15)8-2-4-9(5-3-8)13-10(14)6-7-12;/h2-5H,6-7,12H2,1H3,(H,13,14);1H
• InChIKey: PSGWLBPIILVOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-aminopropanamido)benzoate hydrochloride
• IUPAC Traditional name: methyl 4-(3-aminopropanamido)benzoate hydrochloride
• Synonyms: methyl 4-(3-aminopropanamido)benzoate hydrochloride

Database IDs

• PubChem SID: 162217132
• PubChem CID: 45370290

CALCULATED PROPERTIES

• Acid pKa: 13.377927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4067087
• LogD (pH = 7.4): -1.1838759
• Log P: 0.52731603
• Molar Refractivity: 61.0054 cm^3
• Polarizability: 23.011915 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl