2-(thiomorpholin-4-yl)pyridin-3-amine hydrochloride

• ChemBase ID: 266157
• Molecular Formular: C9H14ClN3S
• Molecular Mass: 231.74556
• Monoisotopic Mass: 231.05969614
• SMILES: c1(N2CCSCC2)ncccc1N.Cl
• Canonical SMILES: Nc1cccnc1N1CCSCC1.Cl
• InChI: InChI=1S/C9H13N3S.ClH/c10-8-2-1-3-11-9(8)12-4-6-13-7-5-12;/h1-3H,4-7,10H2;1H
• InChIKey: PAWBACIAEDDZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)pyridin-3-amine hydrochloride
• IUPAC Traditional name: 2-(thiomorpholin-4-yl)pyridin-3-amine hydrochloride
• Synonyms: 2-(thiomorpholin-4-yl)pyridin-3-amine hydrochloride

Database IDs

• MDL Number: MFCD15209601
• PubChem SID: 164322067
• PubChem CID: 47002606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21248278
• LogD (pH = 7.4): 0.85315895
• Log P: 0.99030757
• Molar Refractivity: 58.7037 cm^3
• Polarizability: 21.40734 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%