methanesulfonic acid; methyl[2-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 297451
• Molecular Formular: C9H16N2O3S
• Molecular Mass: 232.29994
• Monoisotopic Mass: 232.08816338
• SMILES: CNCCc1ccccn1.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CNCCc1ccccn1
• InChI: InChI=1S/C8H12N2.CH4O3S/c1-9-7-5-8-4-2-3-6-10-8;1-5(2,3)4/h2-4,6,9H,5,7H2,1H3;1H3,(H,2,3,4)
• InChIKey: FUWLKZQYMWTFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanesulfonic acid; methyl[2-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: betahistine; methanesulfonic acid
• Synonyms: N-Methyl-2-pyridin-2-ylethylamine methanesulfonate; N-Methyl-2-(2-pyridyl)ethylamine methanesulfonate; N-甲基-2-(2-吡啶基)乙胺 对甲烷磺酸盐

Database IDs

• CAS Number: 380416-14-8
• MDL Number: MFCD00143688
• PubChem SID: 180682982
• PubChem CID: 6420033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5812378
• LogD (pH = 7.4): -1.6845183
• Log P: 0.63240683
• Molar Refractivity: 41.3263 cm^3
• Polarizability: 16.420544 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A