methyl({4-methyl-4H-thieno[3,2-b]pyrrol-5-yl}methyl)amine hydrochloride

• ChemBase ID: 101241
• Molecular Formular: C9H13ClN2S
• Molecular Mass: 216.73092
• Monoisotopic Mass: 216.04879711
• SMILES: n1(c2c(cc1CNC)scc2)C.Cl
• Canonical SMILES: CNCc1cc2c(n1C)ccs2.Cl
• InChI: InChI=1S/C9H12N2S.ClH/c1-10-6-7-5-9-8(11(7)2)3-4-12-9;/h3-5,10H,6H2,1-2H3;1H
• InChIKey: JUWOUDJRMHOUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({4-methyl-4H-thieno[3,2-b]pyrrol-5-yl}methyl)amine hydrochloride
• IUPAC Traditional name: methyl({4-methylthieno[3,2-b]pyrrol-5-yl}methyl)amine hydrochloride
• Synonyms: N-methyl-N-[(4-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methyl]amine hydrochloride

Database IDs

• CAS Number: 335033-68-6
• MDL Number: MFCD07772840
• PubChem SID: 162087507
• PubChem CID: 18525750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4672878
• LogD (pH = 7.4): -0.19119278
• Log P: 1.6605818
• Molar Refractivity: 52.0566 cm^3
• Polarizability: 21.159176 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%