3-(pyridin-4-ylmethanesulfonyl)propanoic acid hydrochloride

• ChemBase ID: 257522
• Molecular Formular: C9H12ClNO4S
• Molecular Mass: 265.71388
• Monoisotopic Mass: 265.01755655
• SMILES: S(=O)(=O)(CCC(=O)O)Cc1ccncc1.Cl
• Canonical SMILES: OC(=O)CCS(=O)(=O)Cc1ccncc1.Cl
• InChI: InChI=1S/C9H11NO4S.ClH/c11-9(12)3-6-15(13,14)7-8-1-4-10-5-2-8;/h1-2,4-5H,3,6-7H2,(H,11,12);1H
• InChIKey: WPXNSYKTHVXTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-ylmethanesulfonyl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(pyridin-4-ylmethanesulfonyl)propanoic acid hydrochloride
• Synonyms: 3-[(pyridin-4-ylmethyl)sulfonyl]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11505473
• PubChem SID: 164313432
• PubChem CID: 42945001

CALCULATED PROPERTIES

• Acid pKa: 3.421795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4360573
• LogD (pH = 7.4): -3.9594946
• Log P: -1.8578358
• Molar Refractivity: 53.6067 cm^3
• Polarizability: 21.583738 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -1.075

Product Information

• Purity: 95%