[4-(5-chlorothiophen-2-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 798805
• Molecular Formular: C11H11Cl2NS
• Molecular Mass: 260.18274
• Monoisotopic Mass: 258.99892572
• SMILES: Cl.C(N)c1ccc(cc1)c1sc(cc1)Cl
• Canonical SMILES: NCc1ccc(cc1)c1ccc(s1)Cl.Cl
• InChI: InChI=1S/C11H10ClNS.ClH/c12-11-6-5-10(14-11)9-3-1-8(7-13)2-4-9;/h1-6H,7,13H2;1H
• InChIKey: DSUHDDOAKZTHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-chlorothiophen-2-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(5-chlorothiophen-2-yl)phenyl]methanamine hydrochloride
• Synonyms: (4-(5-chlorothiophen-2-yl)phenyl)methanamine hydrochloride

Database IDs

• CAS Number: 1211595-92-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3107992
• LogD (pH = 7.4): 1.2899164
• Log P: 3.2934282
• Molar Refractivity: 60.5222 cm^3
• Polarizability: 25.224398 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%