2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-amine

• ChemBase ID: 265018
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: c12c(scc2)CCN(C1)C(CN)C
• Canonical SMILES: NCC(N1CCc2c(C1)ccs2)C
• InChI: InChI=1S/C10H16N2S/c1-8(6-11)12-4-2-10-9(7-12)3-5-13-10/h3,5,8H,2,4,6-7,11H2,1H3
• InChIKey: MQKOIUAPLLHABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-amine
• IUPAC Traditional name: 2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-amine
• Synonyms: 2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-amine

Database IDs

• MDL Number: MFCD09736423
• PubChem SID: 164320928
• PubChem CID: 16789654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5053232
• LogD (pH = 7.4): -0.5753553
• Log P: 1.4870037
• Molar Refractivity: 57.2792 cm^3
• Polarizability: 22.266249 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%