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

• ChemBase ID: 255773
• Molecular Formular: C10H17ClN2S
• Molecular Mass: 232.77338
• Monoisotopic Mass: 232.08009723
• SMILES: c12c(scc2)CCN(C1)C(CN)C.Cl
• Canonical SMILES: NCC(N1CCc2c(C1)ccs2)C.Cl
• InChI: InChI=1S/C10H16N2S.ClH/c1-8(6-11)12-4-2-10-9(7-12)3-5-13-10;/h3,5,8H,2,4,6-7,11H2,1H3;1H
• InChIKey: WFRZQPMASHTRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10666937
• PubChem SID: 164311683
• PubChem CID: 42941135

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%