N-(3-aminopropyl)methanesulfonamide

• ChemBase ID: 58300
• Molecular Formular: C4H12N2O2S
• Molecular Mass: 152.21528
• Monoisotopic Mass: 152.06194863
• SMILES: S(=O)(=O)(NCCCN)C
• Canonical SMILES: NCCCNS(=O)(=O)C
• InChI: InChI=1S/C4H12N2O2S/c1-9(7,8)6-4-2-3-5/h6H,2-5H2,1H3
• InChIKey: VFSHLEHNCCVYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)methanesulfonamide
• IUPAC Traditional name: N-(3-aminopropyl)methanesulfonamide
• Synonyms: N-(3-Aminopropyl)methanesulfonamide

Database IDs

• CAS Number: 88334-76-3
• MDL Number: MFCD09863393
• PubChem SID: 162063063
• PubChem CID: 18350602

CALCULATED PROPERTIES

• Acid pKa: 11.980184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.0570126
• LogD (pH = 7.4): -4.3312874
• Log P: -2.0485976
• Molar Refractivity: 35.7788 cm^3
• Polarizability: 14.991998 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.889

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%