[5-(thiophen-2-yl)thiophen-2-yl]methanamine

• ChemBase ID: 4747
• Molecular Formular: C9H9NS2
• Molecular Mass: 195.30446
• Monoisotopic Mass: 195.01764129
• SMILES: NCc1sc(cc1)c1sccc1
• Canonical SMILES: NCc1ccc(s1)c1cccs1
• InChI: InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
• InChIKey: FHYTVXBZSXZMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(thiophen-2-yl)thiophen-2-yl]methanamine
• IUPAC Traditional name: [5-(thiophen-2-yl)thiophen-2-yl]methanamine
• Synonyms: 1-(2,2'-bithiophen-5-yl)methanamine; 2,2'-bithiophene-5-methylamine; C-[2,2']Bithiophenyl-5-yl-methylamine; 5-(Aminomethyl)-[2,2']-bithiophene

Database IDs

• CAS Number: 4380-96-5
• MDL Number: MFCD00110111
• PubChem SID: 99443565; 160968179
• PubChem CID: 2776424

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4036301
• LogD (pH = 7.4): 1.0495466
• Log P: 2.432975
• Molar Refractivity: 53.2315 cm^3
• Polarizability: 21.969208 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -3.15
• Solubility (Water): 1.37e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 71-73°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%

DETAILS

DrugBank - DB07094

Drug information: experimental