4-methylbenzene-1-sulfonic acid benzyl 5-aminopentanoate

• ChemBase ID: 160382
• Molecular Formular: C19H25NO5S
• Molecular Mass: 379.4705
• Monoisotopic Mass: 379.14534391
• SMILES: C(OC(=O)CCCCN)c1ccccc1.c1cc(ccc1C)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.NCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H17NO2.C7H8O3S/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7H,4-5,8-10,13H2;2-5H,1H3,(H,8,9,10)
• InChIKey: DTPAHSRXTRSFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl 5-aminopentanoate
• IUPAC Traditional name: toluenesulfonic acid benzyl 5-aminopentanoate
• Synonyms: 5-Aminopentanoic Acid Phenylmethyl Ester 4-Methylbenzenesulfonate; 5-Aminopentanoic Acid Benzyl Ester Tosylate

Database IDs

• CAS Number: 63649-14-9
• PubChem SID: 162254517
• PubChem CID: 56777017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3308449
• LogD (pH = 7.4): -0.9108041
• Log P: 1.6931342
• Molar Refractivity: 59.4405 cm^3
• Polarizability: 23.664743 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid