N-(3-aminopropyl)-N-(pyridin-3-ylmethyl)methanesulfonamide dihydrochloride

• ChemBase ID: 257637
• Molecular Formular: C10H19Cl2N3O2S
• Molecular Mass: 316.24776
• Monoisotopic Mass: 315.05750322
• SMILES: S(=O)(=O)(N(Cc1cnccc1)CCCN)C.Cl.Cl
• Canonical SMILES: NCCCN(S(=O)(=O)C)Cc1cccnc1.Cl.Cl
• InChI: InChI=1S/C10H17N3O2S.2ClH/c1-16(14,15)13(7-3-5-11)9-10-4-2-6-12-8-10;;/h2,4,6,8H,3,5,7,9,11H2,1H3;2*1H
• InChIKey: OPFWUHCBWPNKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-N-(pyridin-3-ylmethyl)methanesulfonamide dihydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-N-(pyridin-3-ylmethyl)methanesulfonamide dihydrochloride
• Synonyms: N-(3-aminopropyl)-N-(pyridin-3-ylmethyl)methanesulfonamide dihydrochloride

Database IDs

• MDL Number: MFCD11505511
• PubChem SID: 164313547
• PubChem CID: 42949716

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3979616
• LogD (pH = 7.4): -3.6025171
• Log P: -1.3181207
• Molar Refractivity: 63.1312 cm^3
• Polarizability: 25.484982 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.526

Product Information

• Purity: 95%