N-(3-aminopropyl)-1-chloromethanesulfonamide hydrochloride

• ChemBase ID: 285937
• Molecular Formular: C4H12Cl2N2O2S
• Molecular Mass: 223.12128
• Monoisotopic Mass: 221.99965399
• SMILES: S(=O)(=O)(CCl)NCCCN.Cl
• Canonical SMILES: NCCCNS(=O)(=O)CCl.Cl
• InChI: InChI=1S/C4H11ClN2O2S.ClH/c5-4-10(8,9)7-3-1-2-6;/h7H,1-4,6H2;1H
• InChIKey: YQJIHKLABSSCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-1-chloromethanesulfonamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-1-chloromethanesulfonamide hydrochloride
• Synonyms: N-(3-aminopropyl)-1-chloromethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD21602672
• PubChem SID: 180671468
• PubChem CID: 73994788

CALCULATED PROPERTIES

• Acid pKa: 10.789031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.282811
• LogD (pH = 7.4): -3.5460954
• Log P: -1.5664167
• Molar Refractivity: 40.4898 cm^3
• Polarizability: 16.90468 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.276

Product Information

• Purity: 95%