3-aminopropane-1-sulfonamide hydrochloride

• ChemBase ID: 261681
• Molecular Formular: C3H11ClN2O2S
• Molecular Mass: 174.64964
• Monoisotopic Mass: 174.02297628
• SMILES: S(=O)(=O)(N)CCCN.Cl
• Canonical SMILES: NCCCS(=O)(=O)N.Cl
• InChI: InChI=1S/C3H10N2O2S.ClH/c4-2-1-3-8(5,6)7;/h1-4H2,(H2,5,6,7);1H
• InChIKey: NQJRBKKDZRPLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopropane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 3-aminopropane-1-sulfonamide hydrochloride
• Synonyms: 3-aminopropane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD12912951
• PubChem SID: 164317591
• PubChem CID: 20031880

CALCULATED PROPERTIES

• Acid pKa: 11.65851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.128468
• LogD (pH = 7.4): -4.402326
• Log P: -2.2268229
• Molar Refractivity: 31.0059 cm^3
• Polarizability: 13.169777 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -1.541

Product Information

• Purity: 95%