methyl 3-(4-aminobenzenesulfonamido)propanoate hydrochloride

• ChemBase ID: 250588
• Molecular Formular: C10H15ClN2O4S
• Molecular Mass: 294.7551
• Monoisotopic Mass: 294.04410565
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CCNS(=O)(=O)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C10H14N2O4S.ClH/c1-16-10(13)6-7-12-17(14,15)9-4-2-8(11)3-5-9;/h2-5,12H,6-7,11H2,1H3;1H
• InChIKey: CMDLLWJWIWOCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-aminobenzenesulfonamido)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(4-aminobenzenesulfonamido)propanoate hydrochloride
• Synonyms: methyl 3-{[(4-aminophenyl)sulfonyl]amino}propanoate hydrochloride

Database IDs

• MDL Number: MFCD07355817
• PubChem SID: 164306498
• PubChem CID: 16263900

CALCULATED PROPERTIES

• Acid pKa: 10.936204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16533656
• LogD (pH = 7.4): -0.1651983
• Log P: -0.1650832
• Molar Refractivity: 63.3661 cm^3
• Polarizability: 24.960823 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.364

Product Information

• Purity: 95%
• Salt Data: HCl