pyridin-4-yl(thiophen-2-yl)methanamine dihydrochloride

• ChemBase ID: 18969
• Molecular Formular: C10H12Cl2N2S
• Molecular Mass: 263.18668
• Monoisotopic Mass: 262.00982475
• SMILES: c1(sccc1)C(c1ccncc1)N.Cl.Cl
• Canonical SMILES: NC(c1cccs1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C10H10N2S.2ClH/c11-10(9-2-1-7-13-9)8-3-5-12-6-4-8;;/h1-7,10H,11H2;2*1H
• InChIKey: CYSSPJVLTNKRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-4-yl(thiophen-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: pyridin-4-yl(thiophen-2-yl)methanamine dihydrochloride
• Synonyms: C-Pyridin-4-yl-C-thiophen-2-yl-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD08448122
• PubChem SID: 160982276
• PubChem CID: 45075198

CALCULATED PROPERTIES

• Polarizability: 21.034212 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0435361
• LogD (pH = 7.4): 0.6024326
• Log P: 1.5784634
• Molar Refractivity: 53.5472 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false